4-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydropyrimidine-2-thione

• ChemBase ID: 146956
• Molecular Formular: C9H13N3O4S
• Molecular Mass: 259.28222
• Monoisotopic Mass: 259.06267691
• SMILES: c1cn(c(=S)nc1N)C1[C@@H]([C@@H]([C@H](O1)CO)O)O
• Canonical SMILES: OC[C@H]1OC([C@@H]([C@@H]1O)O)n1ccc(nc1=S)N
• InChI: InChI=1S/C9H13N3O4S/c10-5-1-2-12(9(17)11-5)8-7(15)6(14)4(3-13)16-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,17)/t4-,6-,7-,8?/m1/s1
• InChIKey: RHFUOMFWUGWKKO-ZRTZXPPTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydropyrimidine-2-thione
• IUPAC Traditional name: 4-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2-thione
• Synonyms: 2-Thiocytidine dihydrate; 2-硫代胞苷 二水合物

Database IDs

• CAS Number: 13239-97-9
• PubChem SID: 162241148
• PubChem CID: 71311249

CALCULATED PROPERTIES

• Acid pKa: 12.5557995
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -1.9076768
• LogD (pH = 7.4): -1.9076511
• Log P: -1.9076477
• Molar Refractivity: 62.5357 cm^3
• Polarizability: 24.719675 Å^3
• Polar Surface Area: 111.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C9H13N3O4S · 2H2O