[({[3,4-dihydroxy-5-(2-oxo-4-sulfanylidene-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid amine

• ChemBase ID: 130976
• Molecular Formular: C9H17N3O11P2S
• Molecular Mass: 437.257302
• Monoisotopic Mass: 437.00590264
• SMILES: c1cn(c(=O)[nH]c1=S)C1C(C(C(O1)COP(=O)(O)OP(=O)(O)O)O)O.N
• Canonical SMILES: OC1C(COP(=O)(OP(=O)(O)O)O)OC(C1O)n1ccc(=S)[nH]c1=O.N
• InChI: InChI=1S/C9H14N2O11P2S.H3N/c12-6-4(3-20-24(18,19)22-23(15,16)17)21-8(7(6)13)11-2-1-5(25)10-9(11)14;/h1-2,4,6-8,12-13H,3H2,(H,18,19)(H,10,14,25)(H2,15,16,17);1H3
• InChIKey: CMFCVSGCAGQVER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [({[3,4-dihydroxy-5-(2-oxo-4-sulfanylidene-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid amine
• IUPAC Traditional name: {[3,4-dihydroxy-5-(2-oxo-4-sulfanylidene-3H-pyrimidin-1-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxyphosphonic acid amine
• Synonyms: 4-Thiouridine 5′-diphosphate ammonium salt

Database IDs

• CAS Number: 108322-05-0
• MDL Number: MFCD00057422
• PubChem SID: 162225254
• PubChem CID: 71308366

CALCULATED PROPERTIES

• Acid pKa: 1.771743
• H Acceptors: 9
• H Donor: 6
• LogD (pH = 5.5): -6.4754987
• LogD (pH = 7.4): -7.2227955
• Log P: -2.0707371
• Molar Refractivity: 82.3023 cm^3
• Polarizability: 33.389053 Å^3
• Polar Surface Area: 195.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C