Thymidine, 3'-azido-3'-deoxy-, 5'-(hydrogen (phosphonomethyl)phosphonate)

HCID 451978

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Basic information

CAS: 115991-79-2
Standard SMILES: Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COP(=O)(O)CP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIKey: DNHWKXJFBOJNEC-DJLDLDEBSA-N
Molecular formula: C11H17N5O9P2
Average molar mass: 425.23 g/mol
Monoisotopic mass: 425.05015113

Names & identifiers

Preferred name: Thymidine, 3'-azido-3'-deoxy-, 5'-(hydrogen (phosphonomethyl)phosphonate)
IUPAC: [[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

Names & synonyms

Methylene-Az-ddTDP115991-79-2Thymidine, 3'-azido-3'-deoxy-, 5'-(hydrogen (phosphonomethyl)phosphonate)3'-Azido-3'-deoxy-5'-thymidinealpha,beta-methylenediophosphateThymidine, 3'-azido-3'-deoxy-, 5'-[hydrogen (phosphonomethyl)phosphonate]DTXSID701512503'-Azido-3'-deoxy-5'-thymidine.alpha.,.beta.-methylenediophosphate3'-Azido-3'-deoxy-5'-O-[hydroxy(phosphonomethyl)phosphoryl]thymidineThymidine,3'-azido-3'-deoxy-, 5'-[hydrogen (phosphonomethyl)phosphonate] (9CI)[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]methylphosphonic acid

Database identifiers

CAS: 115991-79-2
PubChem CID: 451978
DTXSID: DTXSID70151250

Properties

Computed structural properties

XLogP: -2.3
Topological polar surface area: 177 Å²
Hydrogen bond donors: 4
Hydrogen bond acceptors: 11
Rotatable bonds: 7
Heavy atoms: 27
Formal charge: 0
Complexity: 804

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