[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]-phosphonooxymethyl]phosphinic acid

C21H28N7O13P2+ — CID 57365956

About [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]-phosphonooxymethyl]phosphinic acid

[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]-phosphonooxymethyl]phosphinic acid (PubChem CID 57365956) has the molecular formula C21H28N7O13P2+ and a molecular weight of 648.44 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]-phosphonooxymethyl]phosphinic acid.

Molecular Properties

• Compound Name: [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]-phosphonooxymethyl]phosphinic acid
• PubChem CID: 57365956
• Molecular Formula: C21H28N7O13P2+
• Molecular Weight: 648.44 g/mol
• Exact Mass: 648.12
• IUPAC Name: [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]-phosphonooxymethyl]phosphinic acid
• SMILES: NC(=O)c1ccc[n+]([C@@H]2O[C@@H](C(OP(=O)(O)O)P(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)C[C@@H]3O)[C@@H](O)[C@H]2O)c1
• InChI: InChI=1S/C21H27N7O13P2/c22-17-13-19(25-7-24-17)28(8-26-13)12-4-10(29)11(39-12)6-38-42(33,34)21(41-43(35,36)37)16-14(30)15(31)20(40-16)27-3-1-2-9(5-27)18(23)32/h1-3,5,7-8,10-12,14-16,20-21,29-31H,4,6H2,(H6-,22,23,24,25,32,33,34,35,36,37)/p+1/t10-,11+,12+,14-,15+,16+,20+,21?/m0/s1
• InChIKey: BSMDDDLBMBNQMS-NMYHXAATSA-O
• XLogP: -2.60
• TPSA: 309.03 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	648.44
LogP ≤ 5	-2.60
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

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,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]-phosphonooxymethyl]phosphinic acid?

The IUPAC name of [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]-phosphonooxymethyl]phosphinic acid (CID 57365956) is [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]-phosphonooxymethyl]phosphinic acid.

What is the SMILES notation for [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]-phosphonooxymethyl]phosphinic acid?

The canonical SMILES for [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]-phosphonooxymethyl]phosphinic acid is NC(=O)c1ccc[n+]([C@@H]2O[C@@H](C(OP(=O)(O)O)P(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)C[C@@H]3O)[C@@H](O)[C@H]2O)c1.

What is the InChIKey of [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]-phosphonooxymethyl]phosphinic acid?

The InChIKey is BSMDDDLBMBNQMS-NMYHXAATSA-O. The full InChI is InChI=1S/C21H27N7O13P2/c22-17-13-19(25-7-24-17)28(8-26-13)12-4-10(29)11(39-12)6-38-42(33,34)21(41-43(35,36)37)16-14(30)15(31)20(40-16)27-3-1-2-9(5-27)18(23)32/h1-3,5,7-8,10-12,14-16,20-21,29-31H,4,6H2,(H6-,22,23,24,25,32,33,34,35,36,37)/p+1/t10-,11+,12+,14-,15+,16+,20+,21?/m0/s1.

What are the key properties of [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]-phosphonooxymethyl]phosphinic acid?

[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]-phosphonooxymethyl]phosphinic acid has a molecular weight of 648.44 g/mol, XLogP of -2.60, 10 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]-phosphonooxymethyl]phosphinic acid is sourced from PubChem (CID 57365956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).