(2R,3R,4S,5R)-5-(4-amino-5-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol

C15H15FN4O3S — CID 66553822

IUPAC(2R,3R,4S,5R)-5-(4-amino-5-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
SMILESNc1ncnc2c1c(-c1ccsc1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F
InChIInChI=1S/C15H15FN4O3S/c16-11-12(22)9(4-21)23-15(11)20-3-8(7-1-2-24-5-7)10-13(17)18-6-19-14(10)20/h1-3,5-6,9,11-12,15,21-22H,4H2,(H2,17,18,19)/t9-,11+,12-,15-/m1/s1
InChIKeyVVHXCYAANNNCOT-JDTTZNEISA-N
MW350.38 g/mol
LogP1.33
Rot. Bonds3

About (2R,3R,4S,5R)-5-(4-amino-5-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol

(2R,3R,4S,5R)-5-(4-amino-5-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 66553822) has the molecular formula C15H15FN4O3S and a molecular weight of 350.38 g/mol. Its IUPAC name is (2R,3R,4S,5R)-5-(4-amino-5-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-5-(4-amino-5-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
PubChem CID66553822
Molecular FormulaC15H15FN4O3S
Molecular Weight350.38 g/mol
Exact Mass350.08
IUPAC Name(2R,3R,4S,5R)-5-(4-amino-5-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
SMILESNc1ncnc2c1c(-c1ccsc1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F
InChIInChI=1S/C15H15FN4O3S/c16-11-12(22)9(4-21)23-15(11)20-3-8(7-1-2-24-5-7)10-13(17)18-6-19-14(10)20/h1-3,5-6,9,11-12,15,21-22H,4H2,(H2,17,18,19)/t9-,11+,12-,15-/m1/s1
InChIKeyVVHXCYAANNNCOT-JDTTZNEISA-N
XLogP1.33
TPSA106.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2R,3R,4S,5R)-5-(4-amino-5-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-5-(4-amino-5-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of (2R,3R,4S,5R)-5-(4-amino-5-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol (CID 66553822) is (2R,3R,4S,5R)-5-(4-amino-5-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for (2R,3R,4S,5R)-5-(4-amino-5-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for (2R,3R,4S,5R)-5-(4-amino-5-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol is Nc1ncnc2c1c(-c1ccsc1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F.
What is the InChIKey of (2R,3R,4S,5R)-5-(4-amino-5-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
The InChIKey is VVHXCYAANNNCOT-JDTTZNEISA-N. The full InChI is InChI=1S/C15H15FN4O3S/c16-11-12(22)9(4-21)23-15(11)20-3-8(7-1-2-24-5-7)10-13(17)18-6-19-14(10)20/h1-3,5-6,9,11-12,15,21-22H,4H2,(H2,17,18,19)/t9-,11+,12-,15-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-5-(4-amino-5-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
(2R,3R,4S,5R)-5-(4-amino-5-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 350.38 g/mol, XLogP of 1.33, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-5-(4-amino-5-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 66553822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).