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sodium (2S,3S,4S,5R,6R)-6-{[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy}-3,4,5-trihydroxyoxane-2-carboxylate
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ChemBase ID:
161005
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Molecular Formular:
C16H20N5NaO10
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Molecular Mass:
465.34727
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Monoisotopic Mass:
465.11078615
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SMILES and InChIs
SMILES:
[nH]1c(=O)c(cn(c1=O)[C@H]1C[C@@H]([C@H](O1)CO[C@@H]1O[C@H]([C@H]([C@@H]([C@@H]1O)O)O)C(=O)[O-])N=[N+]=[N-])C.[Na+]
Canonical SMILES:
[N-]=[N+]=N[C@H]1C[C@@H](O[C@@H]1CO[C@@H]1O[C@@H](C(=O)[O-])[C@H]([C@@H]([C@@H]1O)O)O)n1cc(C)c(=O)[nH]c1=O.[Na+]
InChI:
InChI=1S/C16H21N5O10.Na/c1-5-3-21(16(28)18-13(5)25)8-2-6(19-20-17)7(30-8)4-29-15-11(24)9(22)10(23)12(31-15)14(26)27;/h3,6-12,15,22-24H,2,4H2,1H3,(H,26,27)(H,18,25,28);/q;+1/p-1/t6-,7+,8+,9-,10-,11+,12-,15+;/m0./s1
InChIKey:
ANFPIJBVCFGZOF-UACHAAAFSA-M
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Cite this record
CBID:161005 http://www.chembase.cn/molecule-161005.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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sodium (2S,3S,4S,5R,6R)-6-{[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy}-3,4,5-trihydroxyoxane-2-carboxylate
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IUPAC Traditional name
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sodium (2S,3S,4S,5R,6R)-6-{[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)oxolan-2-yl]methoxy}-3,4,5-trihydroxyoxane-2-carboxylate
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Synonyms
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3'-Azido-3'-deoxy-5'-O-β-D-glucopyranuronosyl-thymidine Monosodium Salt
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AZT Glucuronide Sodium Salt
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Zidovudine Glucuronide Sodium Salt
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3'-Azido-3'-deoxythymidine β-D-glucuronide, Sodium Salt
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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3.2377744
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H Acceptors
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12
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H Donor
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4
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LogD (pH = 5.5)
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-4.105065
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LogD (pH = 7.4)
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-5.303058
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Log P
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-1.7492703
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Molar Refractivity
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104.8223 cm3
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Polarizability
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37.40936 Å3
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Polar Surface Area
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207.35 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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false
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DETAILS
DETAILS
TRC
PATENTS
PATENTS
PubChem Patent
Google Patent