1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propylphosphonic acid

C18H27ClN5O8PS — CID 147597592

About 1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propylphosphonic acid

1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propylphosphonic acid (PubChem CID 147597592) has the molecular formula C18H27ClN5O8PS and a molecular weight of 539.94 g/mol. Its IUPAC name is 1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propylphosphonic acid.

Molecular Properties

• Compound Name: 1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propylphosphonic acid
• PubChem CID: 147597592
• Molecular Formula: C18H27ClN5O8PS
• Molecular Weight: 539.94 g/mol
• Exact Mass: 539.10
• IUPAC Name: 1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propylphosphonic acid
• SMILES: CCC(P(=O)(O)O)S(=O)(=O)C[C@H]1O[C@@H](n2nnc3c(NC4CCCC4)cc(Cl)nc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C18H27ClN5O8PS/c1-2-13(33(27,28)29)34(30,31)8-11-15(25)16(26)18(32-11)24-17-14(22-23-24)10(7-12(19)21-17)20-9-5-3-4-6-9/h7,9,11,13,15-16,18,25-26H,2-6,8H2,1H3,(H,20,21)(H2,27,28,29)/t11-,13?,15-,16-,18-/m1/s1
• InChIKey: FZMMOAZCXFSJHE-HWZMYXJISA-N
• XLogP: 0.78
• TPSA: 196.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.94
LogP ≤ 5	0.78
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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 1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propylphosphonic acid?

The IUPAC name of 1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propylphosphonic acid (CID 147597592) is 1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propylphosphonic acid.

What is the SMILES notation for 1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propylphosphonic acid?

The canonical SMILES for 1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propylphosphonic acid is CCC(P(=O)(O)O)S(=O)(=O)C[C@H]1O[C@@H](n2nnc3c(NC4CCCC4)cc(Cl)nc32)[C@H](O)[C@@H]1O.

What is the InChIKey of 1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propylphosphonic acid?

The InChIKey is FZMMOAZCXFSJHE-HWZMYXJISA-N. The full InChI is InChI=1S/C18H27ClN5O8PS/c1-2-13(33(27,28)29)34(30,31)8-11-15(25)16(26)18(32-11)24-17-14(22-23-24)10(7-12(19)21-17)20-9-5-3-4-6-9/h7,9,11,13,15-16,18,25-26H,2-6,8H2,1H3,(H,20,21)(H2,27,28,29)/t11-,13?,15-,16-,18-/m1/s1.

What are the key properties of 1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propylphosphonic acid?

1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propylphosphonic acid has a molecular weight of 539.94 g/mol, XLogP of 0.78, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propylphosphonic acid is sourced from PubChem (CID 147597592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).