{[({[(2R,3S)-3-(2-amino-4-oxo-1,4,7,8-tetrahydropteridin-6-yl)-2,3-dihydroxypropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}phosphonic acid

• ChemBase ID: 125525
• Molecular Formular: C9H16N5O13P3
• Molecular Mass: 495.170323
• Monoisotopic Mass: 494.99574549
• SMILES: O=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H](O)[C@@H](O)C1=Nc2c(=O)nc([nH]c2NC1)N
• Canonical SMILES: O[C@@H]([C@H](C1=Nc2c(NC1)[nH]c(nc2=O)N)O)COP(=O)(OP(=O)(OP(=O)(O)O)O)O
• InChI: InChI=1S/C9H16N5O13P3/c10-9-13-7-5(8(17)14-9)12-3(1-11-7)6(16)4(15)2-25-29(21,22)27-30(23,24)26-28(18,19)20/h4,6,15-16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H4,10,11,13,14,17)/t4-,6+/m1/s1
• InChIKey: DGGUVLXVLHAAGT-XINAWCOVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[({[(2R,3S)-3-(2-amino-4-oxo-1,4,7,8-tetrahydropteridin-6-yl)-2,3-dihydroxypropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}phosphonic acid
• IUPAC Traditional name: {[(2R,3S)-3-(2-amino-4-oxo-7,8-dihydro-1H-pteridin-6-yl)-2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy(hydroxy)phosphoryl}oxyphosphonic acid
• Synonyms: DHNTP; 7,8-Dihydroneopterin triphosphate

Database IDs

• CAS Number: 17088-65-2
• PubChem SID: 162219875
• PubChem CID: 121885
• CHEBI ID: 18372
• Chemspider ID: 108735
• Wikipedia Title: 7,8-Dihydroneopterin_triphosphate

CALCULATED PROPERTIES

• Acid pKa: 0.8378708
• H Acceptors: 15
• H Donor: 9
• LogD (pH = 5.5): -10.933833
• LogD (pH = 7.4): -11.805445
• Log P: -5.202278
• Molar Refractivity: 102.2757 cm^3
• Polarizability: 36.82671 Å^3
• Polar Surface Area: 292.15 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false