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

C19H27ClN9O7P — CID 147815652

IUPAC[2-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid
SMILESCC(Cc1nn[nH]n1)(OC[C@H]1O[C@@H](n2nnc3c(NC4CCCC4)cc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O
InChIInChI=1S/C19H27ClN9O7P/c1-19(37(32,33)34,7-13-23-26-27-24-13)35-8-11-15(30)16(31)18(36-11)29-17-14(25-28-29)10(6-12(20)22-17)21-9-4-2-3-5-9/h6,9,11,15-16,18,30-31H,2-5,7-8H2,1H3,(H,21,22)(H2,32,33,34)(H,23,24,26,27)/t11-,15-,16-,18-,19?/m1/s1
InChIKeyHOFZMBSXWKYHEP-ZIAJKYJFSA-N
MW559.91 g/mol
LogP0.12
Rot. Bonds9

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

[2-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid (PubChem CID 147815652) has the molecular formula C19H27ClN9O7P and a molecular weight of 559.91 g/mol. Its IUPAC name is [2-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid.

Molecular Properties

Compound Name[2-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid
PubChem CID147815652
Molecular FormulaC19H27ClN9O7P
Molecular Weight559.91 g/mol
Exact Mass559.15
IUPAC Name[2-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid
SMILESCC(Cc1nn[nH]n1)(OC[C@H]1O[C@@H](n2nnc3c(NC4CCCC4)cc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O
InChIInChI=1S/C19H27ClN9O7P/c1-19(37(32,33)34,7-13-23-26-27-24-13)35-8-11-15(30)16(31)18(36-11)29-17-14(25-28-29)10(6-12(20)22-17)21-9-4-2-3-5-9/h6,9,11,15-16,18,30-31H,2-5,7-8H2,1H3,(H,21,22)(H2,32,33,34)(H,23,24,26,27)/t11-,15-,16-,18-,19?/m1/s1
InChIKeyHOFZMBSXWKYHEP-ZIAJKYJFSA-N
XLogP0.12
TPSA226.54 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500559.91
LogP ≤ 50.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

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 [2-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid?
The IUPAC name of [2-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid (CID 147815652) is [2-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid.
What is the SMILES notation for [2-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid?
The canonical SMILES for [2-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid is CC(Cc1nn[nH]n1)(OC[C@H]1O[C@@H](n2nnc3c(NC4CCCC4)cc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.
What is the InChIKey of [2-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid?
The InChIKey is HOFZMBSXWKYHEP-ZIAJKYJFSA-N. The full InChI is InChI=1S/C19H27ClN9O7P/c1-19(37(32,33)34,7-13-23-26-27-24-13)35-8-11-15(30)16(31)18(36-11)29-17-14(25-28-29)10(6-12(20)22-17)21-9-4-2-3-5-9/h6,9,11,15-16,18,30-31H,2-5,7-8H2,1H3,(H,21,22)(H2,32,33,34)(H,23,24,26,27)/t11-,15-,16-,18-,19?/m1/s1.
What are the key properties of [2-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid?
[2-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid has a molecular weight of 559.91 g/mol, XLogP of 0.12, 9 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid is sourced from PubChem (CID 147815652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).