[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-3,4-dihydroxy-5-[3-(pyridine-4-carbonylcarbamoyl)pyridin-1-ium-1-yl]oxolan-2-yl]methyl hydrogen phosphate

C27H31N8O15P2+ — CID 101365365

About [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-3,4-dihydroxy-5-[3-(pyridine-4-carbonylcarbamoyl)pyridin-1-ium-1-yl]oxolan-2-yl]methyl hydrogen phosphate

[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-3,4-dihydroxy-5-[3-(pyridine-4-carbonylcarbamoyl)pyridin-1-ium-1-yl]oxolan-2-yl]methyl hydrogen phosphate (PubChem CID 101365365) has the molecular formula C27H31N8O15P2+ and a molecular weight of 769.53 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-3,4-dihydroxy-5-[3-(pyridine-4-carbonylcarbamoyl)pyridin-1-ium-1-yl]oxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-3,4-dihydroxy-5-[3-(pyridine-4-carbonylcarbamoyl)pyridin-1-ium-1-yl]oxolan-2-yl]methyl hydrogen phosphate
• PubChem CID: 101365365
• Molecular Formula: C27H31N8O15P2+
• Molecular Weight: 769.53 g/mol
• Exact Mass: 769.14
• IUPAC Name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-3,4-dihydroxy-5-[3-(pyridine-4-carbonylcarbamoyl)pyridin-1-ium-1-yl]oxolan-2-yl]methyl hydrogen phosphate
• SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H]([n+]3cccc(C(=O)NC(=O)c4ccncc4)c3)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C27H30N8O15P2/c28-22-17-23(31-11-30-22)35(12-32-17)27-21(39)19(37)16(49-27)10-47-52(44,45)50-51(42,43)46-9-15-18(36)20(38)26(48-15)34-7-1-2-14(8-34)25(41)33-24(40)13-3-5-29-6-4-13/h1-8,11-12,15-16,18-21,26-27,36-39H,9-10H2,(H4-,28,30,31,33,40,41,42,43,44,45)/p+1/t15-,16-,18-,19-,20-,21-,26-,27-/m1/s1
• InChIKey: OVQGFTFREHCSRG-UVRDFTAXSA-O
• XLogP: -2.15
• TPSA: 334.23 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	769.53
LogP ≤ 5	-2.15
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-3,4-dihydroxy-5-[3-(pyridine-4-carbonylcarbamoyl)pyridin-1-ium-1-yl]oxolan-2-yl]methyl hydrogen phosphate?

The IUPAC name of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-3,4-dihydroxy-5-[3-(pyridine-4-carbonylcarbamoyl)pyridin-1-ium-1-yl]oxolan-2-yl]methyl hydrogen phosphate (CID 101365365) is [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-3,4-dihydroxy-5-[3-(pyridine-4-carbonylcarbamoyl)pyridin-1-ium-1-yl]oxolan-2-yl]methyl hydrogen phosphate.

What is the SMILES notation for [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-3,4-dihydroxy-5-[3-(pyridine-4-carbonylcarbamoyl)pyridin-1-ium-1-yl]oxolan-2-yl]methyl hydrogen phosphate?

The canonical SMILES for [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-3,4-dihydroxy-5-[3-(pyridine-4-carbonylcarbamoyl)pyridin-1-ium-1-yl]oxolan-2-yl]methyl hydrogen phosphate is Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H]([n+]3cccc(C(=O)NC(=O)c4ccncc4)c3)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O.

What is the InChIKey of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-3,4-dihydroxy-5-[3-(pyridine-4-carbonylcarbamoyl)pyridin-1-ium-1-yl]oxolan-2-yl]methyl hydrogen phosphate?

The InChIKey is OVQGFTFREHCSRG-UVRDFTAXSA-O. The full InChI is InChI=1S/C27H30N8O15P2/c28-22-17-23(31-11-30-22)35(12-32-17)27-21(39)19(37)16(49-27)10-47-52(44,45)50-51(42,43)46-9-15-18(36)20(38)26(48-15)34-7-1-2-14(8-34)25(41)33-24(40)13-3-5-29-6-4-13/h1-8,11-12,15-16,18-21,26-27,36-39H,9-10H2,(H4-,28,30,31,33,40,41,42,43,44,45)/p+1/t15-,16-,18-,19-,20-,21-,26-,27-/m1/s1.

What are the key properties of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-3,4-dihydroxy-5-[3-(pyridine-4-carbonylcarbamoyl)pyridin-1-ium-1-yl]oxolan-2-yl]methyl hydrogen phosphate?

[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-3,4-dihydroxy-5-[3-(pyridine-4-carbonylcarbamoyl)pyridin-1-ium-1-yl]oxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 769.53 g/mol, XLogP of -2.15, 12 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-3,4-dihydroxy-5-[3-(pyridine-4-carbonylcarbamoyl)pyridin-1-ium-1-yl]oxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 101365365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).