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

C15H17N3O3 — CID 71455865

IUPAC(1S,2R,5R)-5-(5-ethenyl-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol
SMILESC=Cc1cn([C@@H]2C=C(CO)[C@@H](O)[C@H]2O)c2ncnc(C)c12
InChIInChI=1S/C15H17N3O3/c1-3-9-5-18(15-12(9)8(2)16-7-17-15)11-4-10(6-19)13(20)14(11)21/h3-5,7,11,13-14,19-21H,1,6H2,2H3/t11-,13-,14+/m1/s1
InChIKeyDGCFWSCDVAVUFX-BNOWGMLFSA-N
MW287.32 g/mol
LogP0.58
Rot. Bonds3

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

(1S,2R,5R)-5-(5-ethenyl-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol (PubChem CID 71455865) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is (1S,2R,5R)-5-(5-ethenyl-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-ethenyl-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol
PubChem CID71455865
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name(1S,2R,5R)-5-(5-ethenyl-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol
SMILESC=Cc1cn([C@@H]2C=C(CO)[C@@H](O)[C@H]2O)c2ncnc(C)c12
InChIInChI=1S/C15H17N3O3/c1-3-9-5-18(15-12(9)8(2)16-7-17-15)11-4-10(6-19)13(20)14(11)21/h3-5,7,11,13-14,19-21H,1,6H2,2H3/t11-,13-,14+/m1/s1
InChIKeyDGCFWSCDVAVUFX-BNOWGMLFSA-N
XLogP0.58
TPSA91.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 50.58
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-ethenyl-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-ethenyl-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol (CID 71455865) is (1S,2R,5R)-5-(5-ethenyl-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-ethenyl-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-ethenyl-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol is C=Cc1cn([C@@H]2C=C(CO)[C@@H](O)[C@H]2O)c2ncnc(C)c12.
What is the InChIKey of (1S,2R,5R)-5-(5-ethenyl-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol?
The InChIKey is DGCFWSCDVAVUFX-BNOWGMLFSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-3-9-5-18(15-12(9)8(2)16-7-17-15)11-4-10(6-19)13(20)14(11)21/h3-5,7,11,13-14,19-21H,1,6H2,2H3/t11-,13-,14+/m1/s1.
What are the key properties of (1S,2R,5R)-5-(5-ethenyl-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol?
(1S,2R,5R)-5-(5-ethenyl-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol has a molecular weight of 287.32 g/mol, XLogP of 0.58, 3 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-ethenyl-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol is sourced from PubChem (CID 71455865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).