[(2R,3S,4R,5R)-5-[2-cyano-6-(1-phenylethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid

C20H23N6O7P — CID 146472878

About [(2R,3S,4R,5R)-5-[2-cyano-6-(1-phenylethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid

[(2R,3S,4R,5R)-5-[2-cyano-6-(1-phenylethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid (PubChem CID 146472878) has the molecular formula C20H23N6O7P and a molecular weight of 490.41 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-[2-cyano-6-(1-phenylethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-[2-cyano-6-(1-phenylethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
• PubChem CID: 146472878
• Molecular Formula: C20H23N6O7P
• Molecular Weight: 490.41 g/mol
• Exact Mass: 490.14
• IUPAC Name: [(2R,3S,4R,5R)-5-[2-cyano-6-(1-phenylethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
• SMILES: CC(Nc1nc(C#N)nc2c1ncn2[C@@H]1O[C@H](COCP(=O)(O)O)[C@@H](O)[C@H]1O)c1ccccc1
• InChI: InChI=1S/C20H23N6O7P/c1-11(12-5-3-2-4-6-12)23-18-15-19(25-14(7-21)24-18)26(9-22-15)20-17(28)16(27)13(33-20)8-32-10-34(29,30)31/h2-6,9,11,13,16-17,20,27-28H,8,10H2,1H3,(H,23,24,25)(H2,29,30,31)/t11?,13-,16-,17-,20-/m1/s1
• InChIKey: QNTDMCJIWVWQAM-OFGIKRIPSA-N
• XLogP: 0.64
• TPSA: 195.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.41
LogP ≤ 5	0.64
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-[2-cyano-6-(1-phenylethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid?

The IUPAC name of [(2R,3S,4R,5R)-5-[2-cyano-6-(1-phenylethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid (CID 146472878) is [(2R,3S,4R,5R)-5-[2-cyano-6-(1-phenylethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid.

What is the SMILES notation for [(2R,3S,4R,5R)-5-[2-cyano-6-(1-phenylethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid?

The canonical SMILES for [(2R,3S,4R,5R)-5-[2-cyano-6-(1-phenylethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid is CC(Nc1nc(C#N)nc2c1ncn2[C@@H]1O[C@H](COCP(=O)(O)O)[C@@H](O)[C@H]1O)c1ccccc1.

What is the InChIKey of [(2R,3S,4R,5R)-5-[2-cyano-6-(1-phenylethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid?

The InChIKey is QNTDMCJIWVWQAM-OFGIKRIPSA-N. The full InChI is InChI=1S/C20H23N6O7P/c1-11(12-5-3-2-4-6-12)23-18-15-19(25-14(7-21)24-18)26(9-22-15)20-17(28)16(27)13(33-20)8-32-10-34(29,30)31/h2-6,9,11,13,16-17,20,27-28H,8,10H2,1H3,(H,23,24,25)(H2,29,30,31)/t11?,13-,16-,17-,20-/m1/s1.

What are the key properties of [(2R,3S,4R,5R)-5-[2-cyano-6-(1-phenylethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid?

[(2R,3S,4R,5R)-5-[2-cyano-6-(1-phenylethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid has a molecular weight of 490.41 g/mol, XLogP of 0.64, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-[2-cyano-6-(1-phenylethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid is sourced from PubChem (CID 146472878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).