[3-[[(3S,4R,5R)-5-(2-amino-6-oxo-1,7-dihydropurin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-phosphonooxypropyl] [(3S,4R,5R)-5-(2-amino-6-oxo-1,7-dihydropurin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate

C23H35N10O20P3+2 — CID 140926148

About [3-[[(3S,4R,5R)-5-(2-amino-6-oxo-1,7-dihydropurin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-phosphonooxypropyl] [(3S,4R,5R)-5-(2-amino-6-oxo-1,7-dihydropurin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate

[3-[[(3S,4R,5R)-5-(2-amino-6-oxo-1,7-dihydropurin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-phosphonooxypropyl] [(3S,4R,5R)-5-(2-amino-6-oxo-1,7-dihydropurin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate (PubChem CID 140926148) has the molecular formula C23H35N10O20P3+2 and a molecular weight of 864.50 g/mol. Its IUPAC name is [3-[[(3S,4R,5R)-5-(2-amino-6-oxo-1,7-dihydropurin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-phosphonooxypropyl] [(3S,4R,5R)-5-(2-amino-6-oxo-1,7-dihydropurin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

• Compound Name: [3-[[(3S,4R,5R)-5-(2-amino-6-oxo-1,7-dihydropurin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-phosphonooxypropyl] [(3S,4R,5R)-5-(2-amino-6-oxo-1,7-dihydropurin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
• PubChem CID: 140926148
• Molecular Formula: C23H35N10O20P3+2
• Molecular Weight: 864.50 g/mol
• Exact Mass: 864.12
• IUPAC Name: [3-[[(3S,4R,5R)-5-(2-amino-6-oxo-1,7-dihydropurin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-phosphonooxypropyl] [(3S,4R,5R)-5-(2-amino-6-oxo-1,7-dihydropurin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
• SMILES: Nc1nc2c([nH]c[n+]2[C@@H]2OC(COP(=O)(O)OCC(COP(=O)(O)OCC3O[C@@H]([n+]4c[nH]c5c(=O)[nH]c(N)nc54)[C@H](O)[C@@H]3O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
• InChI: InChI=1S/C23H33N10O20P3/c24-22-28-16-10(18(38)30-22)26-5-32(16)20-14(36)12(34)8(51-20)3-49-55(43,44)47-1-7(53-54(40,41)42)2-48-56(45,46)50-4-9-13(35)15(37)21(52-9)33-6-27-11-17(33)29-23(25)31-19(11)39/h5-9,12-15,20-21,34-37H,1-4H2,(H10,24,25,28,29,30,31,38,39,40,41,42,43,44,45,46)/p+2/t7?,8?,9?,12-,13-,14-,15-,20-,21-/m1/s1
• InChIKey: OBELYBRUQJANNB-BQAFSITPSA-P
• XLogP: -5.76
• TPSA: 460.54 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 20
• Rotatable Bonds: 16
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	864.50
LogP ≤ 5	-5.76
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	20

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 [3-[[(3S,4R,5R)-5-(2-amino-6-oxo-1,7-dihydropurin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-phosphonooxypropyl] [(3S,4R,5R)-5-(2-amino-6-oxo-1,7-dihydropurin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?

The IUPAC name of [3-[[(3S,4R,5R)-5-(2-amino-6-oxo-1,7-dihydropurin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-phosphonooxypropyl] [(3S,4R,5R)-5-(2-amino-6-oxo-1,7-dihydropurin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate (CID 140926148) is [3-[[(3S,4R,5R)-5-(2-amino-6-oxo-1,7-dihydropurin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-phosphonooxypropyl] [(3S,4R,5R)-5-(2-amino-6-oxo-1,7-dihydropurin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate.

What is the SMILES notation for [3-[[(3S,4R,5R)-5-(2-amino-6-oxo-1,7-dihydropurin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-phosphonooxypropyl] [(3S,4R,5R)-5-(2-amino-6-oxo-1,7-dihydropurin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?

The canonical SMILES for [3-[[(3S,4R,5R)-5-(2-amino-6-oxo-1,7-dihydropurin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-phosphonooxypropyl] [(3S,4R,5R)-5-(2-amino-6-oxo-1,7-dihydropurin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate is Nc1nc2c([nH]c[n+]2[C@@H]2OC(COP(=O)(O)OCC(COP(=O)(O)OCC3O[C@@H]([n+]4c[nH]c5c(=O)[nH]c(N)nc54)[C@H](O)[C@@H]3O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1.

What is the InChIKey of [3-[[(3S,4R,5R)-5-(2-amino-6-oxo-1,7-dihydropurin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-phosphonooxypropyl] [(3S,4R,5R)-5-(2-amino-6-oxo-1,7-dihydropurin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?

The InChIKey is OBELYBRUQJANNB-BQAFSITPSA-P. The full InChI is InChI=1S/C23H33N10O20P3/c24-22-28-16-10(18(38)30-22)26-5-32(16)20-14(36)12(34)8(51-20)3-49-55(43,44)47-1-7(53-54(40,41)42)2-48-56(45,46)50-4-9-13(35)15(37)21(52-9)33-6-27-11-17(33)29-23(25)31-19(11)39/h5-9,12-15,20-21,34-37H,1-4H2,(H10,24,25,28,29,30,31,38,39,40,41,42,43,44,45,46)/p+2/t7?,8?,9?,12-,13-,14-,15-,20-,21-/m1/s1.

What are the key properties of [3-[[(3S,4R,5R)-5-(2-amino-6-oxo-1,7-dihydropurin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-phosphonooxypropyl] [(3S,4R,5R)-5-(2-amino-6-oxo-1,7-dihydropurin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?

[3-[[(3S,4R,5R)-5-(2-amino-6-oxo-1,7-dihydropurin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-phosphonooxypropyl] [(3S,4R,5R)-5-(2-amino-6-oxo-1,7-dihydropurin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 864.50 g/mol, XLogP of -5.76, 16 rotatable bonds, 14 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[(3S,4R,5R)-5-(2-amino-6-oxo-1,7-dihydropurin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-phosphonooxypropyl] [(3S,4R,5R)-5-(2-amino-6-oxo-1,7-dihydropurin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 140926148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).