InChI=1/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-3H,(H2,6,7,8,9,10)

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Inherent Properties, Identifiers and References

ChemSpider ID:	361536
Empirical Formula:	C₅H₅N₅
Molecular Weight:	135.1267
Nominal Mass:	135 Da
Average Mass:	135.1267 Da
Monoisotopic Mass:	135.054495 Da

Systematic Name:

5H-purin-6-amine

SMILES:

N\1=C2/N=C\N=C(\N)C2/N=C/1

InChI:

InChI=1/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-3H,(H2,6,7,8,9,10)

InChIKey:

KDDMSYROEQWWLM-UHFFFAOYAT

Associated Data Sources and Commercial Suppliers

Disclaimer (Details...)

Supplemental Information

User Data

identifiers

SMILES: NC1=NC=NC2=NC=NC12

The simplified molecular input line entry specification or SMILES is a specification for unambiguously describing the structure of chemical molecules using short ASCII strings. See also: SMILES

Names and Synonyms

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

5H-purin-6-amine

200-796-1 [EINECS/ELINCS]

73-24-5 [RN]

Database ID(s)

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

Predicted Properties

LogP:	ACD/LogP: -1.34 XLogP: -2.50	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):		ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5):		ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5):		ACD/KOC (pH 7.4):
#H bond acceptors:	5	#H bond donors:	2
#Freely Rotating Bonds:	0	Polar Surface Area:	52.68 Å²
Index of Refraction:	1.954	Molar Refractivity:	34.61 cm³
Molar Volume:	71.4 cm³	Polarizability:	13.72 10^-24cm³
Surface Tension:	96.5 dyne/cm	Density:	1.89 g/cm³
Flash Point:	131.3 °C	Enthalpy of Vaporization:	53.31 kJ/mol
Boiling Point:	293.5 °C at 760 mmHg	Vapour Pressure:	0.00172 mmHg at 25°C

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  268.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  94.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00218  (Modified Grain method)
    Subcooled liquid VP: 0.0102 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4620
       log Kow used: 1.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4536.6 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.77E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.390E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.50  (KowWin est)
  Log Kaw used:  -8.946  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.446
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6832
   Biowin2 (Non-Linear Model)     :   0.7484
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9006  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6528  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3475
   Biowin6 (MITI Non-Linear Model):   0.1463
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9544
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.36 Pa (0.0102 mm Hg)
  Log Koa (Koawin est  ): 10.446
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.21E-006 
       Octanol/air (Koa) model:  0.00685 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.97E-005 
       Mackay model           :  0.000176 
       Octanol/air (Koa) model:  0.354 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.0600 E-12 cm3/molecule-sec
      Half-Life =     0.410 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.925 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000128 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1237
      Log Koc:  3.093 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.453 (BCF = 2.835)
       log Kow used: 1.50 (estimated)

 Volatilization from Water:
    Henry LC:  2.77E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.457E+007  hours   (1.024E+006 days)
    Half-Life from Model Lake :  2.68E+008  hours   (1.117E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000579        9.85         1000       
   Water     29.1            360          1000       
   Soil      70.8            720          1000       
   Sediment  0.0692          3.24e+003    0          
     Persistence Time: 652 hr

SimBioSys LASSO

Descriptors: 0, 0, 0, 2, 1, 0, 0, 4, 0, 0, 0, 0, 0, 0, 1, 1, 2, 1, 3, 3, 0, 0, 0, 0

Category	Target	PDB Code	LASSO Score
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.99
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.99
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.93
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.87
Other Enzymes	ALR2, aldose reductase	1ah3	0.85
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.40
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.04
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.04
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.03
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.03
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.02
Metalloenzymes	ADA, adenosine deaminase	1stw	0.02
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.02
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.02
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Kinases	HSP90, human heat shock protein 90	1uy6	0.01
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.01
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.01
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.00
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.00
Other Enzymes	HIVPR, HIV protease	1hpx	0.00
Serine Proteases	FXa, factor Xa	1f0r	0.00
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.00
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Serine Proteases	Thrombin	1ba8	0.00
Serine Proteases	Trypsin	1bju	0.00

Spectra

Type: HNMR

Associated Hyperlink: http://mmcd.nmrfam.wisc.edu/rawnmr/expnmr_00004_1.tar

Comments: Madison Metabolomics Consortium Database Spectrum, Q. Cui, I. A. et al; "Metabolite identification via the Madison Metabolomics Consortium Database", Nature Biotechnology, 26,162 (2008)

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Type: CNMR

Associated Hyperlink: http://mmcd.nmrfam.wisc.edu/rawnmr/expnmr_00004_3.tar

Comments: Madison Metabolomics Consortium Database Spectrum, Q. Cui, I. A. et al; "Metabolite identification via the Madison Metabolomics Consortium Database", Nature Biotechnology, 26,162 (2008)

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Feedback

Date	Severity	Status	Feedback
6/13/2008 5:57:31 PM	Normal	Fixed	Probably wrong tautomer for adenine ? Verdict: AGreed....all associated synonyms deleted and systematic name replaced.
5/29/2008 3:22:52 PM	Normal	New	Are these the same spectra as for compound with Chemspider ID 185 (7H-purin-6-amine)? The carbon spectrum quality (S/N) should be better.