[(2R,3S,4R,5R)-5-[7-(cyclopentylamino)-5-methyltriazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid

C17H26N5O7P — CID 153359151

About [(2R,3S,4R,5R)-5-[7-(cyclopentylamino)-5-methyltriazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid

[(2R,3S,4R,5R)-5-[7-(cyclopentylamino)-5-methyltriazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid (PubChem CID 153359151) has the molecular formula C17H26N5O7P and a molecular weight of 443.40 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-[7-(cyclopentylamino)-5-methyltriazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-[7-(cyclopentylamino)-5-methyltriazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
• PubChem CID: 153359151
• Molecular Formula: C17H26N5O7P
• Molecular Weight: 443.40 g/mol
• Exact Mass: 443.16
• IUPAC Name: [(2R,3S,4R,5R)-5-[7-(cyclopentylamino)-5-methyltriazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
• SMILES: Cc1cc(NC2CCCC2)c2nnn([C@@H]3O[C@H](COCP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
• InChI: InChI=1S/C17H26N5O7P/c1-9-6-11(19-10-4-2-3-5-10)13-16(18-9)22(21-20-13)17-15(24)14(23)12(29-17)7-28-8-30(25,26)27/h6,10,12,14-15,17,23-24H,2-5,7-8H2,1H3,(H,18,19)(H2,25,26,27)/t12-,14-,15-,17-/m1/s1
• InChIKey: WFDDTABHGPDILS-DNNBLBMLSA-N
• XLogP: 0.26
• TPSA: 172.08 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.40
LogP ≤ 5	0.26
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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-[7-(cyclopentylamino)-5-methyltriazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid?

The IUPAC name of [(2R,3S,4R,5R)-5-[7-(cyclopentylamino)-5-methyltriazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid (CID 153359151) is [(2R,3S,4R,5R)-5-[7-(cyclopentylamino)-5-methyltriazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid.

What is the SMILES notation for [(2R,3S,4R,5R)-5-[7-(cyclopentylamino)-5-methyltriazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid?

The canonical SMILES for [(2R,3S,4R,5R)-5-[7-(cyclopentylamino)-5-methyltriazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid is Cc1cc(NC2CCCC2)c2nnn([C@@H]3O[C@H](COCP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1.

What is the InChIKey of [(2R,3S,4R,5R)-5-[7-(cyclopentylamino)-5-methyltriazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid?

The InChIKey is WFDDTABHGPDILS-DNNBLBMLSA-N. The full InChI is InChI=1S/C17H26N5O7P/c1-9-6-11(19-10-4-2-3-5-10)13-16(18-9)22(21-20-13)17-15(24)14(23)12(29-17)7-28-8-30(25,26)27/h6,10,12,14-15,17,23-24H,2-5,7-8H2,1H3,(H,18,19)(H2,25,26,27)/t12-,14-,15-,17-/m1/s1.

What are the key properties of [(2R,3S,4R,5R)-5-[7-(cyclopentylamino)-5-methyltriazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid?

[(2R,3S,4R,5R)-5-[7-(cyclopentylamino)-5-methyltriazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid has a molecular weight of 443.40 g/mol, XLogP of 0.26, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-[7-(cyclopentylamino)-5-methyltriazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid is sourced from PubChem (CID 153359151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).