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

C12H13FN4O3 — CID 122178503

IUPAC(1S,2R,5S)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol
SMILESNc1ncnc2c1ccn2[C@@H]1C(F)=C(CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C12H13FN4O3/c13-7-6(3-18)9(19)10(20)8(7)17-2-1-5-11(14)15-4-16-12(5)17/h1-2,4,8-10,18-20H,3H2,(H2,14,15,16)/t8-,9-,10+/m1/s1
InChIKeyMQYLAQUCIFJPEH-BBBLOLIVSA-N
MW280.26 g/mol
LogP-0.49
Rot. Bonds2

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

(1S,2R,5S)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol (PubChem CID 122178503) has the molecular formula C12H13FN4O3 and a molecular weight of 280.26 g/mol. Its IUPAC name is (1S,2R,5S)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol.

Molecular Properties

Compound Name(1S,2R,5S)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol
PubChem CID122178503
Molecular FormulaC12H13FN4O3
Molecular Weight280.26 g/mol
Exact Mass280.10
IUPAC Name(1S,2R,5S)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol
SMILESNc1ncnc2c1ccn2[C@@H]1C(F)=C(CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C12H13FN4O3/c13-7-6(3-18)9(19)10(20)8(7)17-2-1-5-11(14)15-4-16-12(5)17/h1-2,4,8-10,18-20H,3H2,(H2,14,15,16)/t8-,9-,10+/m1/s1
InChIKeyMQYLAQUCIFJPEH-BBBLOLIVSA-N
XLogP-0.49
TPSA117.42 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.26
LogP ≤ 5-0.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol?
The IUPAC name of (1S,2R,5S)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol (CID 122178503) is (1S,2R,5S)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol.
What is the SMILES notation for (1S,2R,5S)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol?
The canonical SMILES for (1S,2R,5S)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol is Nc1ncnc2c1ccn2[C@@H]1C(F)=C(CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (1S,2R,5S)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol?
The InChIKey is MQYLAQUCIFJPEH-BBBLOLIVSA-N. The full InChI is InChI=1S/C12H13FN4O3/c13-7-6(3-18)9(19)10(20)8(7)17-2-1-5-11(14)15-4-16-12(5)17/h1-2,4,8-10,18-20H,3H2,(H2,14,15,16)/t8-,9-,10+/m1/s1.
What are the key properties of (1S,2R,5S)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol?
(1S,2R,5S)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol has a molecular weight of 280.26 g/mol, XLogP of -0.49, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol is sourced from PubChem (CID 122178503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).