(1S,2R,5R)-5-(4-chloroimidazo[4,5-c]pyridin-3-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol

C12H12ClN3O3 — CID 58451188

IUPAC(1S,2R,5R)-5-(4-chloroimidazo[4,5-c]pyridin-3-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol
SMILESOCC1=C[C@@H](n2cnc3ccnc(Cl)c32)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H12ClN3O3/c13-12-9-7(1-2-14-12)15-5-16(9)8-3-6(4-17)10(18)11(8)19/h1-3,5,8,10-11,17-19H,4H2/t8-,10-,11+/m1/s1
InChIKeyINBWBLBXBBVCDL-IEBDPFPHSA-N
MW281.70 g/mol
LogP0.28
Rot. Bonds2

About (1S,2R,5R)-5-(4-chloroimidazo[4,5-c]pyridin-3-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol

(1S,2R,5R)-5-(4-chloroimidazo[4,5-c]pyridin-3-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol (PubChem CID 58451188) has the molecular formula C12H12ClN3O3 and a molecular weight of 281.70 g/mol. Its IUPAC name is (1S,2R,5R)-5-(4-chloroimidazo[4,5-c]pyridin-3-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol.

Molecular Properties

Compound Name(1S,2R,5R)-5-(4-chloroimidazo[4,5-c]pyridin-3-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol
PubChem CID58451188
Molecular FormulaC12H12ClN3O3
Molecular Weight281.70 g/mol
Exact Mass281.06
IUPAC Name(1S,2R,5R)-5-(4-chloroimidazo[4,5-c]pyridin-3-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol
SMILESOCC1=C[C@@H](n2cnc3ccnc(Cl)c32)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H12ClN3O3/c13-12-9-7(1-2-14-12)15-5-16(9)8-3-6(4-17)10(18)11(8)19/h1-3,5,8,10-11,17-19H,4H2/t8-,10-,11+/m1/s1
InChIKeyINBWBLBXBBVCDL-IEBDPFPHSA-N
XLogP0.28
TPSA91.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.70
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R)-5-(4-chloroimidazo[4,5-c]pyridin-3-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol?
The IUPAC name of (1S,2R,5R)-5-(4-chloroimidazo[4,5-c]pyridin-3-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol (CID 58451188) is (1S,2R,5R)-5-(4-chloroimidazo[4,5-c]pyridin-3-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol.
What is the SMILES notation for (1S,2R,5R)-5-(4-chloroimidazo[4,5-c]pyridin-3-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol?
The canonical SMILES for (1S,2R,5R)-5-(4-chloroimidazo[4,5-c]pyridin-3-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol is OCC1=C[C@@H](n2cnc3ccnc(Cl)c32)[C@H](O)[C@@H]1O.
What is the InChIKey of (1S,2R,5R)-5-(4-chloroimidazo[4,5-c]pyridin-3-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol?
The InChIKey is INBWBLBXBBVCDL-IEBDPFPHSA-N. The full InChI is InChI=1S/C12H12ClN3O3/c13-12-9-7(1-2-14-12)15-5-16(9)8-3-6(4-17)10(18)11(8)19/h1-3,5,8,10-11,17-19H,4H2/t8-,10-,11+/m1/s1.
What are the key properties of (1S,2R,5R)-5-(4-chloroimidazo[4,5-c]pyridin-3-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol?
(1S,2R,5R)-5-(4-chloroimidazo[4,5-c]pyridin-3-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol has a molecular weight of 281.70 g/mol, XLogP of 0.28, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R)-5-(4-chloroimidazo[4,5-c]pyridin-3-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol is sourced from PubChem (CID 58451188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).