2-(6-Amino-9H-purin-9-yl)-1,4:3,6-dianhydro-2-deoxy-5-O-nitrohexitol--hydrogen chloride (1/1)
Basic information
- CAS
81629-30-3- Standard SMILES
Cl.Nc1ncnc2c1ncn2[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2O[N+](=O)[O-]- InChIKey
ZBRVXUROAAWIBW-NFAFAGIOSA-N- Molecular formula
- C11H13ClN6O5
- Average molar mass
- 344.71 g/mol
- Monoisotopic mass
- 344.0635952
Names & identifiers
- Preferred name
- 2-(6-Amino-9H-purin-9-yl)-1,4:3,6-dianhydro-2-deoxy-5-O-nitrohexitol--hydrogen chloride (1/1)
- IUPAC
- [(3S,3aR,6S,6aS)-3-(6-aminopurin-9-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;hydrochloride
Names & synonyms
81629-30-3DTXSID1010021012-(6-Amino-9H-purin-9-yl)-1,4:3,6-dianhydro-2-deoxy-5-O-nitrohexitol--hydrogen chloride (1/1)RefChem:1061382DTXCID5014290405-(9-Adenyl)-5-desoxy-1.4;3.6-dianhydro-L-iditol 2-nitrate hydrochloride hemihydrateL-Iditol, 2-(6-amino-9H-purin-9-yl)-1,4:3,6-dianhydro-2-deoxy-, 5-nitrate, hydrochloride, hydrate (2:2:1)2-(6-Amino-9H-purin-9-yl)-1,4:3,6-dianhydro-2-deoxy-5-O-nitro-L-iditol--hydrogen chloride (1/1)
Database identifiers
- CAS
81629-30-3- PubChem CID
- 3067482
- DTXSID
DTXSID101002101
Properties
Computed structural properties
- Topological polar surface area
- 143 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 2
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 449
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Related reactions
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Compound notes
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