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

C13H15N3O3 — CID 71459504

IUPAC(1S,2R,5R)-3-(hydroxymethyl)-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-3-ene-1,2-diol
SMILESCc1ncnc2c1ccn2[C@@H]1C=C(CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C13H15N3O3/c1-7-9-2-3-16(13(9)15-6-14-7)10-4-8(5-17)11(18)12(10)19/h2-4,6,10-12,17-19H,5H2,1H3/t10-,11-,12+/m1/s1
InChIKeyLLAWFVVUPYICOG-UTUOFQBUSA-N
MW261.28 g/mol
LogP-0.07
Rot. Bonds2

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

(1S,2R,5R)-3-(hydroxymethyl)-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-3-ene-1,2-diol (PubChem CID 71459504) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is (1S,2R,5R)-3-(hydroxymethyl)-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-3-ene-1,2-diol.

Molecular Properties

Compound Name(1S,2R,5R)-3-(hydroxymethyl)-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-3-ene-1,2-diol
PubChem CID71459504
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name(1S,2R,5R)-3-(hydroxymethyl)-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-3-ene-1,2-diol
SMILESCc1ncnc2c1ccn2[C@@H]1C=C(CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C13H15N3O3/c1-7-9-2-3-16(13(9)15-6-14-7)10-4-8(5-17)11(18)12(10)19/h2-4,6,10-12,17-19H,5H2,1H3/t10-,11-,12+/m1/s1
InChIKeyLLAWFVVUPYICOG-UTUOFQBUSA-N
XLogP-0.07
TPSA91.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 5-0.07
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)-3-(hydroxymethyl)-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-3-ene-1,2-diol?
The IUPAC name of (1S,2R,5R)-3-(hydroxymethyl)-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-3-ene-1,2-diol (CID 71459504) is (1S,2R,5R)-3-(hydroxymethyl)-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-3-ene-1,2-diol.
What is the SMILES notation for (1S,2R,5R)-3-(hydroxymethyl)-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-3-ene-1,2-diol?
The canonical SMILES for (1S,2R,5R)-3-(hydroxymethyl)-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-3-ene-1,2-diol is Cc1ncnc2c1ccn2[C@@H]1C=C(CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (1S,2R,5R)-3-(hydroxymethyl)-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-3-ene-1,2-diol?
The InChIKey is LLAWFVVUPYICOG-UTUOFQBUSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-7-9-2-3-16(13(9)15-6-14-7)10-4-8(5-17)11(18)12(10)19/h2-4,6,10-12,17-19H,5H2,1H3/t10-,11-,12+/m1/s1.
What are the key properties of (1S,2R,5R)-3-(hydroxymethyl)-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-3-ene-1,2-diol?
(1S,2R,5R)-3-(hydroxymethyl)-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-3-ene-1,2-diol has a molecular weight of 261.28 g/mol, XLogP of -0.07, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R)-3-(hydroxymethyl)-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-3-ene-1,2-diol is sourced from PubChem (CID 71459504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).