[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl]methylphosphonic acid

C17H26ClN5O9P2 — CID 153359109

About [[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl]methylphosphonic acid

[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl]methylphosphonic acid (PubChem CID 153359109) has the molecular formula C17H26ClN5O9P2 and a molecular weight of 541.82 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl]methylphosphonic acid.

Molecular Properties

• Compound Name: [[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl]methylphosphonic acid
• PubChem CID: 153359109
• Molecular Formula: C17H26ClN5O9P2
• Molecular Weight: 541.82 g/mol
• Exact Mass: 541.09
• IUPAC Name: [[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl]methylphosphonic acid
• SMILES: COP(=O)(CP(=O)(O)O)OC[C@H]1O[C@@H](n2nnc3c(NC4CCCC4)cc(Cl)nc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C17H26ClN5O9P2/c1-30-34(29,8-33(26,27)28)31-7-11-14(24)15(25)17(32-11)23-16-13(21-22-23)10(6-12(18)20-16)19-9-4-2-3-5-9/h6,9,11,14-15,17,24-25H,2-5,7-8H2,1H3,(H,19,20)(H2,26,27,28)/t11-,14-,15-,17-,34?/m1/s1
• InChIKey: RGIBZIXVELCMHX-ZSERDDOISA-N
• XLogP: 1.44
• TPSA: 198.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.82
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl]methylphosphonic acid?

The IUPAC name of [[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl]methylphosphonic acid (CID 153359109) is [[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl]methylphosphonic acid.

What is the SMILES notation for [[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl]methylphosphonic acid?

The canonical SMILES for [[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl]methylphosphonic acid is COP(=O)(CP(=O)(O)O)OC[C@H]1O[C@@H](n2nnc3c(NC4CCCC4)cc(Cl)nc32)[C@H](O)[C@@H]1O.

What is the InChIKey of [[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl]methylphosphonic acid?

The InChIKey is RGIBZIXVELCMHX-ZSERDDOISA-N. The full InChI is InChI=1S/C17H26ClN5O9P2/c1-30-34(29,8-33(26,27)28)31-7-11-14(24)15(25)17(32-11)23-16-13(21-22-23)10(6-12(18)20-16)19-9-4-2-3-5-9/h6,9,11,14-15,17,24-25H,2-5,7-8H2,1H3,(H,19,20)(H2,26,27,28)/t11-,14-,15-,17-,34?/m1/s1.

What are the key properties of [[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl]methylphosphonic acid?

[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl]methylphosphonic acid has a molecular weight of 541.82 g/mol, XLogP of 1.44, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 153359109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).