(1S,2R,5R)-5-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol

C11H12BrN5O3 — CID 72701804

IUPAC(1S,2R,5R)-5-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol
SMILESNc1ncnc2c1c(Br)nn2[C@@H]1C=C(CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C11H12BrN5O3/c12-9-6-10(13)14-3-15-11(6)17(16-9)5-1-4(2-18)7(19)8(5)20/h1,3,5,7-8,18-20H,2H2,(H2,13,14,15)/t5-,7-,8+/m1/s1
InChIKeyFAZKXAZLNSFHFY-NJUXHZRNSA-N
MW342.15 g/mol
LogP-0.63
Rot. Bonds2

About (1S,2R,5R)-5-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol

(1S,2R,5R)-5-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol (PubChem CID 72701804) has the molecular formula C11H12BrN5O3 and a molecular weight of 342.15 g/mol. Its IUPAC name is (1S,2R,5R)-5-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol.

Molecular Properties

Compound Name(1S,2R,5R)-5-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol
PubChem CID72701804
Molecular FormulaC11H12BrN5O3
Molecular Weight342.15 g/mol
Exact Mass341.01
IUPAC Name(1S,2R,5R)-5-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol
SMILESNc1ncnc2c1c(Br)nn2[C@@H]1C=C(CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C11H12BrN5O3/c12-9-6-10(13)14-3-15-11(6)17(16-9)5-1-4(2-18)7(19)8(5)20/h1,3,5,7-8,18-20H,2H2,(H2,13,14,15)/t5-,7-,8+/m1/s1
InChIKeyFAZKXAZLNSFHFY-NJUXHZRNSA-N
XLogP-0.63
TPSA130.31 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.15
LogP ≤ 5-0.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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
(2R,3R,4S,5S)-2-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11759755
4-amino-7-[(1R)-4,5-dihydroxy-3-(hydroxymethyl)cyclopent-2-en-1-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 163865649
(1R,2S,5S)-5-(4-amino-7-bromoimidazo[4,5-c]pyridin-1-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol
CID 155536467
(1S,2R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol
CID 512679
3-bromo-1-(1-nitrosopiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 130331581
3-bromo-1-piperidin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride
CID 126509833
5-(4-amino-6-chloroimidazo[4,5-c]pyridin-1-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol
CID 58051554
(1S,2S,3R,4R)-3-(6-aminopurin-9-yl)-6-(hydroxymethyl)bicyclo[2.2.1]hept-5-en-2-ol
CID 24786947
2-[4-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)cyclohexylidene]acetohydrazide
CID 156644177
2-amino-9-[(1S,4S,5R)-4,5-dihydroxy-3-(hydroxymethyl)cyclopent-2-en-1-yl]-1H-purin-6-one
CID 135459779
(1R)-3-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-3-ene-1,2-diol
CID 175486863

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R)-5-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol?
The IUPAC name of (1S,2R,5R)-5-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol (CID 72701804) is (1S,2R,5R)-5-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol.
What is the SMILES notation for (1S,2R,5R)-5-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol?
The canonical SMILES for (1S,2R,5R)-5-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol is Nc1ncnc2c1c(Br)nn2[C@@H]1C=C(CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (1S,2R,5R)-5-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol?
The InChIKey is FAZKXAZLNSFHFY-NJUXHZRNSA-N. The full InChI is InChI=1S/C11H12BrN5O3/c12-9-6-10(13)14-3-15-11(6)17(16-9)5-1-4(2-18)7(19)8(5)20/h1,3,5,7-8,18-20H,2H2,(H2,13,14,15)/t5-,7-,8+/m1/s1.
What are the key properties of (1S,2R,5R)-5-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol?
(1S,2R,5R)-5-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol has a molecular weight of 342.15 g/mol, XLogP of -0.63, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R)-5-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol is sourced from PubChem (CID 72701804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).