5-(4-amino-6-chloroimidazo[4,5-c]pyridin-1-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol

C12H13ClN4O3 — CID 58051554

IUPAC5-(4-amino-6-chloroimidazo[4,5-c]pyridin-1-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol
SMILESNc1nc(Cl)cc2c1ncn2C1C=C(CO)C(O)C1O
InChIInChI=1S/C12H13ClN4O3/c13-8-2-6-9(12(14)16-8)15-4-17(6)7-1-5(3-18)10(19)11(7)20/h1-2,4,7,10-11,18-20H,3H2,(H2,14,16)
InChIKeySNCMWMQFRRHHKE-UHFFFAOYSA-N
MW296.71 g/mol
LogP-0.14
Rot. Bonds2

About 5-(4-amino-6-chloroimidazo[4,5-c]pyridin-1-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol

5-(4-amino-6-chloroimidazo[4,5-c]pyridin-1-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol (PubChem CID 58051554) has the molecular formula C12H13ClN4O3 and a molecular weight of 296.71 g/mol. Its IUPAC name is 5-(4-amino-6-chloroimidazo[4,5-c]pyridin-1-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol.

Molecular Properties

Compound Name5-(4-amino-6-chloroimidazo[4,5-c]pyridin-1-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol
PubChem CID58051554
Molecular FormulaC12H13ClN4O3
Molecular Weight296.71 g/mol
Exact Mass296.07
IUPAC Name5-(4-amino-6-chloroimidazo[4,5-c]pyridin-1-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol
SMILESNc1nc(Cl)cc2c1ncn2C1C=C(CO)C(O)C1O
InChIInChI=1S/C12H13ClN4O3/c13-8-2-6-9(12(14)16-8)15-4-17(6)7-1-5(3-18)10(19)11(7)20/h1-2,4,7,10-11,18-20H,3H2,(H2,14,16)
InChIKeySNCMWMQFRRHHKE-UHFFFAOYSA-N
XLogP-0.14
TPSA117.42 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.71
LogP ≤ 5-0.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol
CID 512679
(5R)-5-(6-aminopurin-9-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol
CID 59963007
(1R,2S,5S)-5-(4-amino-7-bromoimidazo[4,5-c]pyridin-1-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol
CID 155536467
2-amino-9-[(1S,4S,5R)-4,5-dihydroxy-3-(hydroxymethyl)cyclopent-2-en-1-yl]-1H-purin-6-one
CID 135459779
(1S,2R,5R)-5-(4-chloroimidazo[4,5-c]pyridin-3-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol
CID 58451188
(2S,3R,4S,5R)-2-(4-amino-6-fluoroimidazo[4,5-c]pyridin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 10107917
4-amino-7-[(1R)-4,5-dihydroxy-3-(hydroxymethyl)cyclopent-2-en-1-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 163865649
(1S,2R,5R)-5-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol
CID 72701804
(2R,3R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 6603778
(2R,4R,5R)-2-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;hydrate
CID 155885669
(2R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-chloro-2-(hydroxymethyl)oxolan-3-ol
CID 88559441
(2S,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-4-(18F)fluoro-5-(hydroxymethyl)oxolan-3-ol
CID 25241185

Frequently Asked Questions

What is the IUPAC name of 5-(4-amino-6-chloroimidazo[4,5-c]pyridin-1-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol?
The IUPAC name of 5-(4-amino-6-chloroimidazo[4,5-c]pyridin-1-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol (CID 58051554) is 5-(4-amino-6-chloroimidazo[4,5-c]pyridin-1-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol.
What is the SMILES notation for 5-(4-amino-6-chloroimidazo[4,5-c]pyridin-1-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol?
The canonical SMILES for 5-(4-amino-6-chloroimidazo[4,5-c]pyridin-1-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol is Nc1nc(Cl)cc2c1ncn2C1C=C(CO)C(O)C1O.
What is the InChIKey of 5-(4-amino-6-chloroimidazo[4,5-c]pyridin-1-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol?
The InChIKey is SNCMWMQFRRHHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O3/c13-8-2-6-9(12(14)16-8)15-4-17(6)7-1-5(3-18)10(19)11(7)20/h1-2,4,7,10-11,18-20H,3H2,(H2,14,16).
What are the key properties of 5-(4-amino-6-chloroimidazo[4,5-c]pyridin-1-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol?
5-(4-amino-6-chloroimidazo[4,5-c]pyridin-1-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol has a molecular weight of 296.71 g/mol, XLogP of -0.14, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-amino-6-chloroimidazo[4,5-c]pyridin-1-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol is sourced from PubChem (CID 58051554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).