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

C16H23ClN5O8PS — CID 153359010

IUPAC[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid
SMILESO=P(O)(O)CS(=O)(=O)C[C@H]1O[C@@H](n2nnc3c(NC4CCCC4)cc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H23ClN5O8PS/c17-11-5-9(18-8-3-1-2-4-8)12-15(19-11)22(21-20-12)16-14(24)13(23)10(30-16)6-32(28,29)7-31(25,26)27/h5,8,10,13-14,16,23-24H,1-4,6-7H2,(H,18,19)(H2,25,26,27)/t10-,13-,14-,16-/m1/s1
InChIKeyCTHFHHGPOYUCGP-DSPGLSBSSA-N
MW511.88 g/mol
LogP0.00
Rot. Bonds7

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

[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid (PubChem CID 153359010) has the molecular formula C16H23ClN5O8PS and a molecular weight of 511.88 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid.

Molecular Properties

Compound Name[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid
PubChem CID153359010
Molecular FormulaC16H23ClN5O8PS
Molecular Weight511.88 g/mol
Exact Mass511.07
IUPAC Name[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid
SMILESO=P(O)(O)CS(=O)(=O)C[C@H]1O[C@@H](n2nnc3c(NC4CCCC4)cc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H23ClN5O8PS/c17-11-5-9(18-8-3-1-2-4-8)12-15(19-11)22(21-20-12)16-14(24)13(23)10(30-16)6-32(28,29)7-31(25,26)27/h5,8,10,13-14,16,23-24H,1-4,6-7H2,(H,18,19)(H2,25,26,27)/t10-,13-,14-,16-/m1/s1
InChIKeyCTHFHHGPOYUCGP-DSPGLSBSSA-N
XLogP0.00
TPSA196.99 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.88
LogP ≤ 50.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid?
The IUPAC name of [(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid (CID 153359010) is [(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid.
What is the SMILES notation for [(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid?
The canonical SMILES for [(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid is O=P(O)(O)CS(=O)(=O)C[C@H]1O[C@@H](n2nnc3c(NC4CCCC4)cc(Cl)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid?
The InChIKey is CTHFHHGPOYUCGP-DSPGLSBSSA-N. The full InChI is InChI=1S/C16H23ClN5O8PS/c17-11-5-9(18-8-3-1-2-4-8)12-15(19-11)22(21-20-12)16-14(24)13(23)10(30-16)6-32(28,29)7-31(25,26)27/h5,8,10,13-14,16,23-24H,1-4,6-7H2,(H,18,19)(H2,25,26,27)/t10-,13-,14-,16-/m1/s1.
What are the key properties of [(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid?
[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid has a molecular weight of 511.88 g/mol, XLogP of 0.00, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid is sourced from PubChem (CID 153359010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).