[[5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate

C42H49F2N20O29P5S-4 — CID 169300065

About [[5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate

[[5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate (PubChem CID 169300065) has the molecular formula C42H49F2N20O29P5S-4 and a molecular weight of 1522.90 g/mol. Its IUPAC name is [[5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate.

Molecular Properties

• Compound Name: [[5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate
• PubChem CID: 169300065
• Molecular Formula: C42H49F2N20O29P5S-4
• Molecular Weight: 1522.90 g/mol
• Exact Mass: 1522.14
• IUPAC Name: [[5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate
• SMILES: COC1C(OP([O-])(=S)OCC2OC(n3cnc4c(=O)[nH]c(N)nc43)C(O)C2OP(=O)([O-])OCC2OC(n3cnc4c(=O)[nH]c(N)nc43)C(O)C2O)C(COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OCC2OC([n+]3cn(C)c4c(=O)[nH]c(N)nc43)C(F)(F)C2O)OC1n1cnc2c(N)ncnc21
• InChI: InChI=1S/C42H53F2N20O29P5S/c1-60-11-64(31-19(60)34(71)59-41(48)56-31)38-42(43,44)26(68)15(89-38)6-84-96(76,77)93-97(78,79)92-95(74,75)83-4-14-24(25(81-2)37(88-14)61-8-51-16-27(45)49-7-50-28(16)61)91-98(80,99)85-5-13-23(22(67)36(87-13)63-10-53-18-30(63)55-40(47)58-33(18)70)90-94(72,73)82-3-12-20(65)21(66)35(86-12)62-9-52-17-29(62)54-39(46)57-32(17)69/h7-15,20-26,35-38,65-68H,3-6H2,1-2H3,(H15-,45,46,47,48,49,50,54,55,56,57,58,59,69,70,71,72,73,74,75,76,77,78,79,80,99)/p-4
• InChIKey: WPBFQTWXWYWBFG-UHFFFAOYSA-J
• XLogP: -8.00
• TPSA: 713.87 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 46
• Rotatable Bonds: 25
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1522.90
LogP ≤ 5	-8.00
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	46

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate?

The IUPAC name of [[5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate (CID 169300065) is [[5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate.

What is the SMILES notation for [[5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate?

The canonical SMILES for [[5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate is COC1C(OP([O-])(=S)OCC2OC(n3cnc4c(=O)[nH]c(N)nc43)C(O)C2OP(=O)([O-])OCC2OC(n3cnc4c(=O)[nH]c(N)nc43)C(O)C2O)C(COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OCC2OC([n+]3cn(C)c4c(=O)[nH]c(N)nc43)C(F)(F)C2O)OC1n1cnc2c(N)ncnc21.

What is the InChIKey of [[5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate?

The InChIKey is WPBFQTWXWYWBFG-UHFFFAOYSA-J. The full InChI is InChI=1S/C42H53F2N20O29P5S/c1-60-11-64(31-19(60)34(71)59-41(48)56-31)38-42(43,44)26(68)15(89-38)6-84-96(76,77)93-97(78,79)92-95(74,75)83-4-14-24(25(81-2)37(88-14)61-8-51-16-27(45)49-7-50-28(16)61)91-98(80,99)85-5-13-23(22(67)36(87-13)63-10-53-18-30(63)55-40(47)58-33(18)70)90-94(72,73)82-3-12-20(65)21(66)35(86-12)62-9-52-17-29(62)54-39(46)57-32(17)69/h7-15,20-26,35-38,65-68H,3-6H2,1-2H3,(H15-,45,46,47,48,49,50,54,55,56,57,58,59,69,70,71,72,73,74,75,76,77,78,79,80,99)/p-4.

What are the key properties of [[5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate?

[[5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate has a molecular weight of 1522.90 g/mol, XLogP of -8.00, 25 rotatable bonds, 11 hydrogen bond donors, and 46 hydrogen bond acceptors.

Where does this data come from?

All data for [[5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate is sourced from PubChem (CID 169300065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).