({[({[(2R,3S,4R,5R)-5-(2-amino-4-oxo-1,4-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid; triethylamine

• ChemBase ID: 171786
• Molecular Formular: C15H31N4O14P3
• Molecular Mass: 584.346323
• Monoisotopic Mass: 584.10496158
• SMILES: N(CC)(CC)CC.n1([C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(OP(=O)(OP(=O)(O)O)O)O)O)O)ccc(=O)nc1N
• Canonical SMILES: O[C@@H]1[C@@H](COP(=O)(OP(=O)(OP(=O)(O)O)O)O)O[C@H]([C@@H]1O)n1ccc(=O)nc1N.CCN(CC)CC
• InChI: InChI=1S/C9H16N3O14P3.C6H15N/c10-9-11-5(13)1-2-12(9)8-7(15)6(14)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18;1-4-7(5-2)6-3/h1-2,4,6-8,14-15H,3H2,(H,19,20)(H,21,22)(H2,10,11,13)(H2,16,17,18);4-6H2,1-3H3/t4-,6-,7-,8-;/m1./s1
• InChIKey: MFMPKINPVBGLQD-IAIGYFSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({[({[(2R,3S,4R,5R)-5-(2-amino-4-oxo-1,4-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid; triethylamine
• IUPAC Traditional name: ({[(2R,3S,4R,5R)-5-(2-amino-4-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxyphosphonic acid; triethylamine
• Synonyms: 2-Amino-1-[5-O-[hydroxy[[hydroxy(phosphonooxy)phosphinyl]oxy]phosphinyl]-β-D-ribofuranosyl]-4(1H)-pyrimidinone Triethylamine Salt; Isocytidine Triphosphate Triethylamine Salt

Database IDs

• PubChem SID: 164227696
• PubChem CID: 71749553

CALCULATED PROPERTIES

• Acid pKa: 0.91892433
• H Acceptors: 14
• H Donor: 7
• LogD (pH = 5.5): -10.292042
• LogD (pH = 7.4): -11.025554
• Log P: -3.8255107
• Molar Refractivity: 87.5615 cm^3
• Polarizability: 35.677567 Å^3
• Polar Surface Area: 268.2 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - I812265

A phosphorylated Isocytidine (I812250); a constituent of nucleic acid.

REFERENCES

• Switzer, C.Y. et al.: Biochem., 32, 10489 (1993)