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ChemSpider ID: |
10143573
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Empirical Formula: |
C18H24N8O7S
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Molecular Weight: |
496.4976
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Nominal Mass: |
496
Da
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Average Mass: |
496.4976
Da
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Monoisotopic Mass: |
496.148865
Da
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Systematic Name: |
4-amino-1-[(2R,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one; 1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-methyl-pyrimidine-2,4-dione
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SMILES: |
O=C1\C(=C/N(C(=O)N1)[C@@H]2O[C@H](CO)[C@@H](\N=[N+]=[N-])C2)C.O=C1/N=C(/N)\C=C/N1[C@@H]2O[C@H](SC2)CO
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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-/m01/s1
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InChIKey: |
LHCOVOKZWQYODM-HZNHJBESBD
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
.beta.-L-(-)-2',3'-dideoxy-3'-thiacytidine & 3'-Azido-3'-deoxythymidine & Sho-Saiko-To
AZT & 3TC & SST
Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
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LogP: |
ACD/LogP:
-0.53
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# of Rule of 5 Violations: |
0
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ACD/LogD (pH 5.5): |
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ACD/LogD (pH 7.4): |
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ACD/BCF (pH 5.5): |
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ACD/BCF (pH 7.4): |
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ACD/KOC (pH 5.5): |
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ACD/KOC (pH 7.4): |
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#H bond acceptors: |
9
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#H bond donors: |
2
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#Freely Rotating Bonds: |
4
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Polar Surface Area: |
71.44
Å2
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Index of Refraction: |
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Molar Refractivity: |
cm3
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Molar Volume: |
cm3
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Polarizability: |
10-24cm3
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Surface Tension: |
dyne/cm
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Density: |
g/cm3
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Flash Point: |
°C
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Enthalpy of Vaporization: |
kJ/mol
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Boiling Point: |
°C at 760 mmHg
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Vapour Pressure: |
mmHg at 25°C
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