(1S,2R,5R)-5-(5-bromo-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol

C13H14BrN3O3 — CID 71457609

IUPAC(1S,2R,5R)-5-(5-bromo-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol
SMILESCc1ncnc2c1c(Br)cn2[C@@H]1C=C(CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C13H14BrN3O3/c1-6-10-8(14)3-17(13(10)16-5-15-6)9-2-7(4-18)11(19)12(9)20/h2-3,5,9,11-12,18-20H,4H2,1H3/t9-,11-,12+/m1/s1
InChIKeyGLOUGOJSGXIRTG-JLLWLGSASA-N
MW340.18 g/mol
LogP0.70
Rot. Bonds2

About (1S,2R,5R)-5-(5-bromo-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol

(1S,2R,5R)-5-(5-bromo-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol (PubChem CID 71457609) has the molecular formula C13H14BrN3O3 and a molecular weight of 340.18 g/mol. Its IUPAC name is (1S,2R,5R)-5-(5-bromo-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol.

Molecular Properties

Compound Name(1S,2R,5R)-5-(5-bromo-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol
PubChem CID71457609
Molecular FormulaC13H14BrN3O3
Molecular Weight340.18 g/mol
Exact Mass339.02
IUPAC Name(1S,2R,5R)-5-(5-bromo-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol
SMILESCc1ncnc2c1c(Br)cn2[C@@H]1C=C(CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C13H14BrN3O3/c1-6-10-8(14)3-17(13(10)16-5-15-6)9-2-7(4-18)11(19)12(9)20/h2-3,5,9,11-12,18-20H,4H2,1H3/t9-,11-,12+/m1/s1
InChIKeyGLOUGOJSGXIRTG-JLLWLGSASA-N
XLogP0.70
TPSA91.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.18
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R)-5-(5-bromo-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol?
The IUPAC name of (1S,2R,5R)-5-(5-bromo-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol (CID 71457609) is (1S,2R,5R)-5-(5-bromo-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol.
What is the SMILES notation for (1S,2R,5R)-5-(5-bromo-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol?
The canonical SMILES for (1S,2R,5R)-5-(5-bromo-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol is Cc1ncnc2c1c(Br)cn2[C@@H]1C=C(CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (1S,2R,5R)-5-(5-bromo-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol?
The InChIKey is GLOUGOJSGXIRTG-JLLWLGSASA-N. The full InChI is InChI=1S/C13H14BrN3O3/c1-6-10-8(14)3-17(13(10)16-5-15-6)9-2-7(4-18)11(19)12(9)20/h2-3,5,9,11-12,18-20H,4H2,1H3/t9-,11-,12+/m1/s1.
What are the key properties of (1S,2R,5R)-5-(5-bromo-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol?
(1S,2R,5R)-5-(5-bromo-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol has a molecular weight of 340.18 g/mol, XLogP of 0.70, 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-(5-bromo-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol is sourced from PubChem (CID 71457609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).