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

C18H27ClN5O9PS — CID 149443305

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

[1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-hydroxypropyl]phosphonic acid (PubChem CID 149443305) has the molecular formula C18H27ClN5O9PS and a molecular weight of 555.93 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]-2-hydroxypropyl]phosphonic 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]-2-hydroxypropyl]phosphonic acid
• PubChem CID: 149443305
• Molecular Formula: C18H27ClN5O9PS
• Molecular Weight: 555.93 g/mol
• Exact Mass: 555.10
• 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]-2-hydroxypropyl]phosphonic acid
• SMILES: CC(O)C(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/C18H27ClN5O9PS/c1-8(25)18(34(28,29)30)35(31,32)7-11-14(26)15(27)17(33-11)24-16-13(22-23-24)10(6-12(19)21-16)20-9-4-2-3-5-9/h6,8-9,11,14-15,17-18,25-27H,2-5,7H2,1H3,(H,20,21)(H2,28,29,30)/t8?,11-,14-,15-,17-,18?/m1/s1
• InChIKey: YWEKSGRZZHRNFZ-WISYILGTSA-N
• XLogP: -0.25
• TPSA: 217.22 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	555.93
LogP ≤ 5	-0.25
H-Bond Donors ≤ 5	6
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 [1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-hydroxypropyl]phosphonic 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]-2-hydroxypropyl]phosphonic acid (CID 149443305) is [1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-hydroxypropyl]phosphonic 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]-2-hydroxypropyl]phosphonic 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]-2-hydroxypropyl]phosphonic acid is CC(O)C(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]-2-hydroxypropyl]phosphonic acid?

The InChIKey is YWEKSGRZZHRNFZ-WISYILGTSA-N. The full InChI is InChI=1S/C18H27ClN5O9PS/c1-8(25)18(34(28,29)30)35(31,32)7-11-14(26)15(27)17(33-11)24-16-13(22-23-24)10(6-12(19)21-16)20-9-4-2-3-5-9/h6,8-9,11,14-15,17-18,25-27H,2-5,7H2,1H3,(H,20,21)(H2,28,29,30)/t8?,11-,14-,15-,17-,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]-2-hydroxypropyl]phosphonic acid?

[1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-hydroxypropyl]phosphonic acid has a molecular weight of 555.93 g/mol, XLogP of -0.25, 8 rotatable bonds, 6 hydrogen bond donors, and 12 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]-2-hydroxypropyl]phosphonic acid is sourced from PubChem (CID 149443305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).