(1R,2S,5S)-5-(4-amino-7-bromoimidazo[4,5-c]pyridin-1-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol

C12H13BrN4O3 — CID 155536467

IUPAC(1R,2S,5S)-5-(4-amino-7-bromoimidazo[4,5-c]pyridin-1-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol
SMILESNc1ncc(Br)c2c1ncn2[C@H]1C=C(CO)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H13BrN4O3/c13-6-2-15-12(14)8-9(6)17(4-16-8)7-1-5(3-18)10(19)11(7)20/h1-2,4,7,10-11,18-20H,3H2,(H2,14,15)/t7-,10-,11+/m0/s1
InChIKeyPDMBCGAGDFHPGP-BKDNQFJXSA-N
MW341.17 g/mol
LogP-0.03
Rot. Bonds2

About (1R,2S,5S)-5-(4-amino-7-bromoimidazo[4,5-c]pyridin-1-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol

(1R,2S,5S)-5-(4-amino-7-bromoimidazo[4,5-c]pyridin-1-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol (PubChem CID 155536467) has the molecular formula C12H13BrN4O3 and a molecular weight of 341.17 g/mol. Its IUPAC name is (1R,2S,5S)-5-(4-amino-7-bromoimidazo[4,5-c]pyridin-1-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol.

Molecular Properties

Compound Name(1R,2S,5S)-5-(4-amino-7-bromoimidazo[4,5-c]pyridin-1-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol
PubChem CID155536467
Molecular FormulaC12H13BrN4O3
Molecular Weight341.17 g/mol
Exact Mass340.02
IUPAC Name(1R,2S,5S)-5-(4-amino-7-bromoimidazo[4,5-c]pyridin-1-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol
SMILESNc1ncc(Br)c2c1ncn2[C@H]1C=C(CO)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H13BrN4O3/c13-6-2-15-12(14)8-9(6)17(4-16-8)7-1-5(3-18)10(19)11(7)20/h1-2,4,7,10-11,18-20H,3H2,(H2,14,15)/t7-,10-,11+/m0/s1
InChIKeyPDMBCGAGDFHPGP-BKDNQFJXSA-N
XLogP-0.03
TPSA117.42 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.17
LogP ≤ 5-0.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(5R)-5-(6-aminopurin-9-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol
CID 59963007
5-(4-amino-6-chloroimidazo[4,5-c]pyridin-1-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol
CID 58051554
(1S,2R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol
CID 512679
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
(1S,2R,5R)-5-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol
CID 72701804
4-amino-7-[(1R)-4,5-dihydroxy-3-(hydroxymethyl)cyclopent-2-en-1-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 163865649
(1S,2S,3R,4R)-3-(6-aminopurin-9-yl)-6-(hydroxymethyl)bicyclo[2.2.1]hept-5-en-2-ol
CID 24786947
(1S,2R,5R)-5-(4-amino-7-fluoroimidazo[4,5-c]pyridin-1-yl)cyclopent-3-ene-1,2-diol
CID 45111036
(1S,4S)-4-(6-aminopurin-9-yl)-2-(hydroxymethyl)cyclopent-2-en-1-ol
CID 506144
2-amino-4-[[(3R,4S,5R)-3-(6-aminopurin-9-yl)-4,5-dihydroxycyclopenten-1-yl]methyl-methylsulfonio]butanoate
CID 10475726
(1S,2R,5R)-5-(6-aminopurin-9-yl)-3-ethenylcyclopent-3-ene-1,2-diol
CID 512658

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-5-(4-amino-7-bromoimidazo[4,5-c]pyridin-1-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol?
The IUPAC name of (1R,2S,5S)-5-(4-amino-7-bromoimidazo[4,5-c]pyridin-1-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol (CID 155536467) is (1R,2S,5S)-5-(4-amino-7-bromoimidazo[4,5-c]pyridin-1-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol.
What is the SMILES notation for (1R,2S,5S)-5-(4-amino-7-bromoimidazo[4,5-c]pyridin-1-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol?
The canonical SMILES for (1R,2S,5S)-5-(4-amino-7-bromoimidazo[4,5-c]pyridin-1-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol is Nc1ncc(Br)c2c1ncn2[C@H]1C=C(CO)[C@H](O)[C@@H]1O.
What is the InChIKey of (1R,2S,5S)-5-(4-amino-7-bromoimidazo[4,5-c]pyridin-1-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol?
The InChIKey is PDMBCGAGDFHPGP-BKDNQFJXSA-N. The full InChI is InChI=1S/C12H13BrN4O3/c13-6-2-15-12(14)8-9(6)17(4-16-8)7-1-5(3-18)10(19)11(7)20/h1-2,4,7,10-11,18-20H,3H2,(H2,14,15)/t7-,10-,11+/m0/s1.
What are the key properties of (1R,2S,5S)-5-(4-amino-7-bromoimidazo[4,5-c]pyridin-1-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol?
(1R,2S,5S)-5-(4-amino-7-bromoimidazo[4,5-c]pyridin-1-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol has a molecular weight of 341.17 g/mol, XLogP of -0.03, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-5-(4-amino-7-bromoimidazo[4,5-c]pyridin-1-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol is sourced from PubChem (CID 155536467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).