InChI=1/C10H13N5O4.C8H11N3O3S/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8;9-5-1-2-11(8(13)10-5)6-4-15-7(3-12)14-6/h3,6-8,16H,2,4H2,1H3,(H,12,17,18);1-2,6-7,12H,3-4H2,(H2,9,10,13)/t6?,7-,8-;6-,7+/m10/s1

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Inherent Properties, Identifiers and References

ChemSpider ID:	19988924
Empirical Formula:	C₁₈H₂₄N₈O₇S
Molecular Weight:	496.4976
Nominal Mass:	496 Da
Average Mass:	496.4976 Da
Monoisotopic Mass:	496.148865 Da

Systematic Name:

4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one; 1-[(2R,5S)-4-azido-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-methyl-pyrimidine-2,4-dione

SMILES:

C/C1=C/N(C(=O)NC1=O)[C@H]2CC(\N=[N+]=[N-])[C@@H](CO)O2.N/C1=N/C(=O)N(/C=C1)[C@H]2O[C@@H](CO)SC2

InChI:

InChI=1/C10H13N5O4.C8H11N3O3S/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8;9-5-1-2-11(8(13)10-5)6-4-15-7(3-12)14-6/h3,6-8,16H,2,4H2,1H3,(H,12,17,18);1-2,6-7,12H,3-4H2,(H2,9,10,13)/t6?,7-,8-;6-,7+/m10/s1

InChIKey:

LHCOVOKZWQYODM-MGAMHRLHBD

Names and Synonyms

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

Thymidine, 3'-azido-3'-deoxy-, mixt. with 4-amino-1-((2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl)-2(1H)-pyrimidinone

Predicted Properties

LogP:		# of Rule of 5 Violations:	2
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:	15	#H bond donors:	5
#Freely Rotating Bonds:	7	Polar Surface Area:	204.68 Å²
Index of Refraction:		Molar Refractivity:	cm³
Molar Volume:	cm³	Polarizability:	10^-24cm³
Surface Tension:	dyne/cm	Density:	g/cm³
Flash Point:	°C	Enthalpy of Vaporization:	kJ/mol
Boiling Point:	°C at 760 mmHg	Vapour Pressure:	mmHg at 25°C