2-[[(2R,3S,4R,5R)-5-(6-amino-2-cyanopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid

C13H15N6O9P — CID 118478640

About 2-[[(2R,3S,4R,5R)-5-(6-amino-2-cyanopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid

2-[[(2R,3S,4R,5R)-5-(6-amino-2-cyanopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid (PubChem CID 118478640) has the molecular formula C13H15N6O9P and a molecular weight of 430.27 g/mol. Its IUPAC name is 2-[[(2R,3S,4R,5R)-5-(6-amino-2-cyanopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid.

Molecular Properties

• Compound Name: 2-[[(2R,3S,4R,5R)-5-(6-amino-2-cyanopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid
• PubChem CID: 118478640
• Molecular Formula: C13H15N6O9P
• Molecular Weight: 430.27 g/mol
• Exact Mass: 430.06
• IUPAC Name: 2-[[(2R,3S,4R,5R)-5-(6-amino-2-cyanopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid
• SMILES: N#Cc1nc(N)c2ncn([C@@H]3O[C@H](COC(C(=O)O)P(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
• InChI: InChI=1S/C13H15N6O9P/c14-1-5-17-9(15)6-10(18-5)19(3-16-6)11-8(21)7(20)4(28-11)2-27-13(12(22)23)29(24,25)26/h3-4,7-8,11,13,20-21H,2H2,(H,22,23)(H2,15,17,18)(H2,24,25,26)/t4-,7-,8-,11-,13?/m1/s1
• InChIKey: NSJVVFIPXXVIET-YKWPVECPSA-N
• XLogP: -2.50
• TPSA: 247.16 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	430.27
LogP ≤ 5	-2.50
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,3S,4R,5R)-5-(6-amino-2-cyanopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid?

The IUPAC name of 2-[[(2R,3S,4R,5R)-5-(6-amino-2-cyanopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid (CID 118478640) is 2-[[(2R,3S,4R,5R)-5-(6-amino-2-cyanopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid.

What is the SMILES notation for 2-[[(2R,3S,4R,5R)-5-(6-amino-2-cyanopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid?

The canonical SMILES for 2-[[(2R,3S,4R,5R)-5-(6-amino-2-cyanopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid is N#Cc1nc(N)c2ncn([C@@H]3O[C@H](COC(C(=O)O)P(=O)(O)O)[C@@H](O)[C@H]3O)c2n1.

What is the InChIKey of 2-[[(2R,3S,4R,5R)-5-(6-amino-2-cyanopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid?

The InChIKey is NSJVVFIPXXVIET-YKWPVECPSA-N. The full InChI is InChI=1S/C13H15N6O9P/c14-1-5-17-9(15)6-10(18-5)19(3-16-6)11-8(21)7(20)4(28-11)2-27-13(12(22)23)29(24,25)26/h3-4,7-8,11,13,20-21H,2H2,(H,22,23)(H2,15,17,18)(H2,24,25,26)/t4-,7-,8-,11-,13?/m1/s1.

What are the key properties of 2-[[(2R,3S,4R,5R)-5-(6-amino-2-cyanopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid?

2-[[(2R,3S,4R,5R)-5-(6-amino-2-cyanopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid has a molecular weight of 430.27 g/mol, XLogP of -2.50, 6 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R,3S,4R,5R)-5-(6-amino-2-cyanopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid is sourced from PubChem (CID 118478640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).