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

C17H25ClN5O8P — CID 146844062

IUPAC[(1S)-1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid
SMILESO=P(O)(O)[C@@H](CO)OC[C@H]1O[C@@H](n2nnc3c(NC4CCCC4)cc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C17H25ClN5O8P/c18-11-5-9(19-8-3-1-2-4-8)13-16(20-11)23(22-21-13)17-15(26)14(25)10(31-17)7-30-12(6-24)32(27,28)29/h5,8,10,12,14-15,17,24-26H,1-4,6-7H2,(H,19,20)(H2,27,28,29)/t10-,12+,14-,15-,17-/m1/s1
InChIKeySGSHWUFYDQRGOA-JHIVOMDLSA-N
MW493.84 g/mol
LogP-0.03
Rot. Bonds8

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

[(1S)-1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid (PubChem CID 146844062) has the molecular formula C17H25ClN5O8P and a molecular weight of 493.84 g/mol. Its IUPAC name is [(1S)-1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid.

Molecular Properties

Compound Name[(1S)-1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid
PubChem CID146844062
Molecular FormulaC17H25ClN5O8P
Molecular Weight493.84 g/mol
Exact Mass493.11
IUPAC Name[(1S)-1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid
SMILESO=P(O)(O)[C@@H](CO)OC[C@H]1O[C@@H](n2nnc3c(NC4CCCC4)cc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C17H25ClN5O8P/c18-11-5-9(19-8-3-1-2-4-8)13-16(20-11)23(22-21-13)17-15(26)14(25)10(31-17)7-30-12(6-24)32(27,28)29/h5,8,10,12,14-15,17,24-26H,1-4,6-7H2,(H,19,20)(H2,27,28,29)/t10-,12+,14-,15-,17-/m1/s1
InChIKeySGSHWUFYDQRGOA-JHIVOMDLSA-N
XLogP-0.03
TPSA192.31 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500493.84
LogP ≤ 5-0.03
H-Bond Donors ≤ 56
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 [(1S)-1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid?
The IUPAC name of [(1S)-1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid (CID 146844062) is [(1S)-1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid.
What is the SMILES notation for [(1S)-1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid?
The canonical SMILES for [(1S)-1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid is O=P(O)(O)[C@@H](CO)OC[C@H]1O[C@@H](n2nnc3c(NC4CCCC4)cc(Cl)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of [(1S)-1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid?
The InChIKey is SGSHWUFYDQRGOA-JHIVOMDLSA-N. The full InChI is InChI=1S/C17H25ClN5O8P/c18-11-5-9(19-8-3-1-2-4-8)13-16(20-11)23(22-21-13)17-15(26)14(25)10(31-17)7-30-12(6-24)32(27,28)29/h5,8,10,12,14-15,17,24-26H,1-4,6-7H2,(H,19,20)(H2,27,28,29)/t10-,12+,14-,15-,17-/m1/s1.
What are the key properties of [(1S)-1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid?
[(1S)-1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid has a molecular weight of 493.84 g/mol, XLogP of -0.03, 8 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid is sourced from PubChem (CID 146844062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).