[({[({[({[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]({[(2S,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy})phosphinic acid

• ChemBase ID: 2973
• Molecular Formular: C20H30N7O23P5
• Molecular Mass: 891.354105
• Monoisotopic Mass: 891.00811341
• SMILES: Cc1cn([C@H]2C[C@@H](O)[C@H](CO[P@@](=O)(O)O[P@](=O)(O)O[P@](=O)(O)O[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]3O[C@H]([C@H](O)[C@H]3O)n3cnc4c3ncnc4N)O2)c(=O)[nH]c1=O
• Canonical SMILES: O[C@@H]1C[C@@H](O[C@H]1CO[P@](=O)(O[P@@](=O)(O[P@@](=O)(O[P@](=O)(O[P@@](=O)(OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)n1cnc2c1ncnc2N)O)O)O)O)O)n1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C20H30N7O23P5/c1-8-3-26(20(32)25-18(8)31)12-2-9(28)10(45-12)4-43-51(33,34)47-53(37,38)49-55(41,42)50-54(39,40)48-52(35,36)44-5-11-14(29)15(30)19(46-11)27-7-24-13-16(21)22-6-23-17(13)27/h3,6-7,9-12,14-15,19,28-30H,2,4-5H2,1H3,(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H2,21,22,23)(H,25,31,32)/t9-,10+,11+,12-,14+,15-,19-/m1/s1
• InChIKey: JCFDSPQTEMXXLO-MZWJRZEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [({[({[({[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]({[(2S,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy})phosphinic acid
• IUPAC Traditional name: {[({[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy(hydroxy)phosphoryl]oxy(hydroxy)phosphoryl}oxy[(2S,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)oxolan-2-yl]methoxyphosphinic acid
• Synonyms: P1-(5'-Adenosyl)P5-(5'-Thymidyl)Pentaphosphate

Database IDs

• PubChem SID: 46505960; 160966420
• PubChem CID: 46936628

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.38568482
• H Acceptors: 21
• H Donor: 10
• LogD (pH = 5.5): -15.454723
• LogD (pH = 7.4): -15.997929
• Log P: -8.392759
• Molar Refractivity: 169.1931 cm^3
• Polarizability: 68.95607 Å^3
• Polar Surface Area: 440.06 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 0.44
• LOG S: -2.15
• Solubility (Water): 6.30e+00 g/l

DETAILS

DrugBank - DB03280

Drug information: experimental