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

C12H14N4O3 — CID 11615884

IUPAC(1S,2R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol
SMILESNc1ncnc2c1ccn2[C@@H]1C=C(CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C12H14N4O3/c13-11-7-1-2-16(12(7)15-5-14-11)8-3-6(4-17)9(18)10(8)19/h1-3,5,8-10,17-19H,4H2,(H2,13,14,15)/t8-,9-,10+/m1/s1
InChIKeyLNNHUAXCDFXQNM-BBBLOLIVSA-N
MW262.27 g/mol
LogP-0.79
Rot. Bonds2

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

(1S,2R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol (PubChem CID 11615884) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is (1S,2R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol.

Molecular Properties

Compound Name(1S,2R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol
PubChem CID11615884
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC Name(1S,2R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol
SMILESNc1ncnc2c1ccn2[C@@H]1C=C(CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C12H14N4O3/c13-11-7-1-2-16(12(7)15-5-14-11)8-3-6(4-17)9(18)10(8)19/h1-3,5,8-10,17-19H,4H2,(H2,13,14,15)/t8-,9-,10+/m1/s1
InChIKeyLNNHUAXCDFXQNM-BBBLOLIVSA-N
XLogP-0.79
TPSA117.42 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 5-0.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol?
The IUPAC name of (1S,2R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol (CID 11615884) is (1S,2R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol.
What is the SMILES notation for (1S,2R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol?
The canonical SMILES for (1S,2R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol is Nc1ncnc2c1ccn2[C@@H]1C=C(CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (1S,2R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol?
The InChIKey is LNNHUAXCDFXQNM-BBBLOLIVSA-N. The full InChI is InChI=1S/C12H14N4O3/c13-11-7-1-2-16(12(7)15-5-14-11)8-3-6(4-17)9(18)10(8)19/h1-3,5,8-10,17-19H,4H2,(H2,13,14,15)/t8-,9-,10+/m1/s1.
What are the key properties of (1S,2R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol?
(1S,2R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol has a molecular weight of 262.27 g/mol, XLogP of -0.79, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol is sourced from PubChem (CID 11615884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).