[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,5R)-5-(6,8-diaminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate

C21H29N8O13P2+ — CID 24822417

About [[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,5R)-5-(6,8-diaminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate

[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,5R)-5-(6,8-diaminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate (PubChem CID 24822417) has the molecular formula C21H29N8O13P2+ and a molecular weight of 663.45 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,5R)-5-(6,8-diaminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,5R)-5-(6,8-diaminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
• PubChem CID: 24822417
• Molecular Formula: C21H29N8O13P2+
• Molecular Weight: 663.45 g/mol
• Exact Mass: 663.13
• IUPAC Name: [[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,5R)-5-(6,8-diaminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
• SMILES: NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4c(N)nc5c(N)ncnc54)C[C@@H]3O)[C@@H](O)[C@H]2O)c1
• InChI: InChI=1S/C21H28N8O13P2/c22-17-14-19(26-8-25-17)29(21(24)27-14)13-4-10(30)11(40-13)6-38-43(34,35)42-44(36,37)39-7-12-15(31)16(32)20(41-12)28-3-1-2-9(5-28)18(23)33/h1-3,5,8,10-13,15-16,20,30-32H,4,6-7H2,(H7-,22,23,24,25,26,27,33,34,35,36,37)/p+1/t10-,11+,12+,13+,15+,16+,20+/m0/s1
• InChIKey: JHSOTMZIYZBXSW-FZQXZCJRSA-O
• XLogP: -2.40
• TPSA: 324.05 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	663.45
LogP ≤ 5	-2.40
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

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,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,5R)-5-(6,8-diaminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate?

The IUPAC name of [[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,5R)-5-(6,8-diaminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate (CID 24822417) is [[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,5R)-5-(6,8-diaminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate.

What is the SMILES notation for [[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,5R)-5-(6,8-diaminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate?

The canonical SMILES for [[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,5R)-5-(6,8-diaminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate is NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4c(N)nc5c(N)ncnc54)C[C@@H]3O)[C@@H](O)[C@H]2O)c1.

What is the InChIKey of [[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,5R)-5-(6,8-diaminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate?

The InChIKey is JHSOTMZIYZBXSW-FZQXZCJRSA-O. The full InChI is InChI=1S/C21H28N8O13P2/c22-17-14-19(26-8-25-17)29(21(24)27-14)13-4-10(30)11(40-13)6-38-43(34,35)42-44(36,37)39-7-12-15(31)16(32)20(41-12)28-3-1-2-9(5-28)18(23)33/h1-3,5,8,10-13,15-16,20,30-32H,4,6-7H2,(H7-,22,23,24,25,26,27,33,34,35,36,37)/p+1/t10-,11+,12+,13+,15+,16+,20+/m0/s1.

What are the key properties of [[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,5R)-5-(6,8-diaminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate?

[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,5R)-5-(6,8-diaminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 663.45 g/mol, XLogP of -2.40, 11 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,5R)-5-(6,8-diaminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 24822417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).