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

C21H29N8O13P2+ — CID 14825063

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

[[(2R,3S,4S,5R)-4-amino-5-(3-carbamoylpyridin-1-ium-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate (PubChem CID 14825063) has the molecular formula C21H29N8O13P2+ and a molecular weight of 663.45 g/mol. Its IUPAC name is [[(2R,3S,4S,5R)-4-amino-5-(3-carbamoylpyridin-1-ium-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3S,4S,5R)-4-amino-5-(3-carbamoylpyridin-1-ium-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
• PubChem CID: 14825063
• Molecular Formula: C21H29N8O13P2+
• Molecular Weight: 663.45 g/mol
• Exact Mass: 663.13
• IUPAC Name: [[(2R,3S,4S,5R)-4-amino-5-(3-carbamoylpyridin-1-ium-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-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](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@@H]2N)c1
• InChI: InChI=1S/C21H28N8O13P2/c22-12-14(30)10(40-20(12)28-3-1-2-9(4-28)18(24)33)5-38-43(34,35)42-44(36,37)39-6-11-15(31)16(32)21(41-11)29-8-27-13-17(23)25-7-26-19(13)29/h1-4,7-8,10-12,14-16,20-21,30-32H,5-6,22H2,(H5-,23,24,25,26,33,34,35,36,37)/p+1/t10-,11-,12+,14-,15-,16-,20-,21-/m1/s1
• InChIKey: DULGLCBMRZPQLZ-IVHCLJLKSA-O
• XLogP: -3.05
• 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	-3.05
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,4S,5R)-4-amino-5-(3-carbamoylpyridin-1-ium-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?

The IUPAC name of [[(2R,3S,4S,5R)-4-amino-5-(3-carbamoylpyridin-1-ium-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate (CID 14825063) is [[(2R,3S,4S,5R)-4-amino-5-(3-carbamoylpyridin-1-ium-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate.

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

The canonical SMILES for [[(2R,3S,4S,5R)-4-amino-5-(3-carbamoylpyridin-1-ium-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-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](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@@H]2N)c1.

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

The InChIKey is DULGLCBMRZPQLZ-IVHCLJLKSA-O. The full InChI is InChI=1S/C21H28N8O13P2/c22-12-14(30)10(40-20(12)28-3-1-2-9(4-28)18(24)33)5-38-43(34,35)42-44(36,37)39-6-11-15(31)16(32)21(41-11)29-8-27-13-17(23)25-7-26-19(13)29/h1-4,7-8,10-12,14-16,20-21,30-32H,5-6,22H2,(H5-,23,24,25,26,33,34,35,36,37)/p+1/t10-,11-,12+,14-,15-,16-,20-,21-/m1/s1.

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

[[(2R,3S,4S,5R)-4-amino-5-(3-carbamoylpyridin-1-ium-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 663.45 g/mol, XLogP of -3.05, 11 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,4S,5R)-4-amino-5-(3-carbamoylpyridin-1-ium-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 14825063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).