[[[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphinothioyl] [(2R,4S,5R)-4-hydroxy-5-(2-methyl-6-oxo-1H-purin-9-yl)-3-propan-2-yloxyoxolan-2-yl]methyl phosphate

C26H36N9O17P3S-2 — CID 167552655

About [[[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphinothioyl] [(2R,4S,5R)-4-hydroxy-5-(2-methyl-6-oxo-1H-purin-9-yl)-3-propan-2-yloxyoxolan-2-yl]methyl phosphate

[[[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphinothioyl] [(2R,4S,5R)-4-hydroxy-5-(2-methyl-6-oxo-1H-purin-9-yl)-3-propan-2-yloxyoxolan-2-yl]methyl phosphate (PubChem CID 167552655) has the molecular formula C26H36N9O17P3S-2 and a molecular weight of 871.61 g/mol. Its IUPAC name is [[[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphinothioyl] [(2R,4S,5R)-4-hydroxy-5-(2-methyl-6-oxo-1H-purin-9-yl)-3-propan-2-yloxyoxolan-2-yl]methyl phosphate.

Molecular Properties

• Compound Name: [[[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphinothioyl] [(2R,4S,5R)-4-hydroxy-5-(2-methyl-6-oxo-1H-purin-9-yl)-3-propan-2-yloxyoxolan-2-yl]methyl phosphate
• PubChem CID: 167552655
• Molecular Formula: C26H36N9O17P3S-2
• Molecular Weight: 871.61 g/mol
• Exact Mass: 871.12
• IUPAC Name: [[[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphinothioyl] [(2R,4S,5R)-4-hydroxy-5-(2-methyl-6-oxo-1H-purin-9-yl)-3-propan-2-yloxyoxolan-2-yl]methyl phosphate
• SMILES: CO[C@H]1C(O)[C@@H](COP(=O)([O-])OP([O-])(=S)OP(=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(C)nc43)[C@@H](O)C2OC(C)C)O[C@H]1[n+]1cn(C)c2c(=O)[nH]c(N)nc21
• InChI: InChI=1S/C26H38N9O17P3S/c1-10(2)48-18-13(50-24(17(18)37)34-8-28-14-20(34)29-11(3)30-22(14)38)7-47-54(42,43)52-55(44,56)51-53(40,41)46-6-12-16(36)19(45-5)25(49-12)35-9-33(4)15-21(35)31-26(27)32-23(15)39/h8-10,12-13,16-19,24-25,36-37H,6-7H2,1-5H3,(H6-,27,29,30,31,32,38,39,40,41,42,43,44,56)/p-2/t12-,13-,16?,17+,18?,19+,24-,25-,55?/m1/s1
• InChIKey: CPKIMLXOBHOKPK-OGAJAJTDSA-L
• XLogP: -3.51
• TPSA: 361.77 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 24
• Rotatable Bonds: 15
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	871.61
LogP ≤ 5	-3.51
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	24

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 [[[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphinothioyl] [(2R,4S,5R)-4-hydroxy-5-(2-methyl-6-oxo-1H-purin-9-yl)-3-propan-2-yloxyoxolan-2-yl]methyl phosphate?

The IUPAC name of [[[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphinothioyl] [(2R,4S,5R)-4-hydroxy-5-(2-methyl-6-oxo-1H-purin-9-yl)-3-propan-2-yloxyoxolan-2-yl]methyl phosphate (CID 167552655) is [[[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphinothioyl] [(2R,4S,5R)-4-hydroxy-5-(2-methyl-6-oxo-1H-purin-9-yl)-3-propan-2-yloxyoxolan-2-yl]methyl phosphate.

What is the SMILES notation for [[[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphinothioyl] [(2R,4S,5R)-4-hydroxy-5-(2-methyl-6-oxo-1H-purin-9-yl)-3-propan-2-yloxyoxolan-2-yl]methyl phosphate?

The canonical SMILES for [[[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphinothioyl] [(2R,4S,5R)-4-hydroxy-5-(2-methyl-6-oxo-1H-purin-9-yl)-3-propan-2-yloxyoxolan-2-yl]methyl phosphate is CO[C@H]1C(O)[C@@H](COP(=O)([O-])OP([O-])(=S)OP(=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(C)nc43)[C@@H](O)C2OC(C)C)O[C@H]1[n+]1cn(C)c2c(=O)[nH]c(N)nc21.

What is the InChIKey of [[[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphinothioyl] [(2R,4S,5R)-4-hydroxy-5-(2-methyl-6-oxo-1H-purin-9-yl)-3-propan-2-yloxyoxolan-2-yl]methyl phosphate?

The InChIKey is CPKIMLXOBHOKPK-OGAJAJTDSA-L. The full InChI is InChI=1S/C26H38N9O17P3S/c1-10(2)48-18-13(50-24(17(18)37)34-8-28-14-20(34)29-11(3)30-22(14)38)7-47-54(42,43)52-55(44,56)51-53(40,41)46-6-12-16(36)19(45-5)25(49-12)35-9-33(4)15-21(35)31-26(27)32-23(15)39/h8-10,12-13,16-19,24-25,36-37H,6-7H2,1-5H3,(H6-,27,29,30,31,32,38,39,40,41,42,43,44,56)/p-2/t12-,13-,16?,17+,18?,19+,24-,25-,55?/m1/s1.

What are the key properties of [[[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphinothioyl] [(2R,4S,5R)-4-hydroxy-5-(2-methyl-6-oxo-1H-purin-9-yl)-3-propan-2-yloxyoxolan-2-yl]methyl phosphate?

[[[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphinothioyl] [(2R,4S,5R)-4-hydroxy-5-(2-methyl-6-oxo-1H-purin-9-yl)-3-propan-2-yloxyoxolan-2-yl]methyl phosphate has a molecular weight of 871.61 g/mol, XLogP of -3.51, 15 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [[[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphinothioyl] [(2R,4S,5R)-4-hydroxy-5-(2-methyl-6-oxo-1H-purin-9-yl)-3-propan-2-yloxyoxolan-2-yl]methyl phosphate is sourced from PubChem (CID 167552655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).