5-[4-Amino-7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione
Basic information
- CAS
55470-38-7- Standard SMILES
Nc1ncnc2c1c(-c1nc(=S)[nH][nH]1)cn2C1OC(CO)C(O)C1O- InChIKey
CFNIEPZJEDXTCE-UHFFFAOYSA-N- Molecular formula
- C13H15N7O4S
- Average molar mass
- 365.37 g/mol
- Monoisotopic mass
- 365.09062316
Names & identifiers
- Preferred name
- 5-[4-Amino-7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione
- IUPAC
- 5-[4-amino-7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione
Names & synonyms
NSC14778555470-38-7DTXSID70404051NSC-147785.delta.2-1,4-Triazoline-5-thione, 3-(4-amino-7-.beta.-D-ribofuranosyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-7-Pentofuranosyl-5-(5-sulfanylidene-2,5-dihydro-1H-1,2,4-triazol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
Database identifiers
- CAS
55470-38-7- PubChem CID
- 4537585
- DTXSID
DTXSID70404051
Properties
Computed structural properties
- XLogP
- -1.8
- Topological polar surface area
- 195 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 3
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 581
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Compound notes
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