(2R,3R,4S,5R)-2-[5-fluoro-4-(1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C14H13FN4O4S — CID 44626763

IUPAC(2R,3R,4S,5R)-2-[5-fluoro-4-(1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2cc(F)c3c(-c4nccs4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C14H13FN4O4S/c15-6-3-19(14-11(22)10(21)7(4-20)23-14)12-8(6)9(17-5-18-12)13-16-1-2-24-13/h1-3,5,7,10-11,14,20-22H,4H2/t7-,10-,11-,14-/m1/s1
InChIKeyZTZHMJPENQGAMT-FRJWGUMJSA-N
MW352.35 g/mol
LogP0.31
Rot. Bonds3

About (2R,3R,4S,5R)-2-[5-fluoro-4-(1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-[5-fluoro-4-(1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 44626763) has the molecular formula C14H13FN4O4S and a molecular weight of 352.35 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[5-fluoro-4-(1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[5-fluoro-4-(1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID44626763
Molecular FormulaC14H13FN4O4S
Molecular Weight352.35 g/mol
Exact Mass352.06
IUPAC Name(2R,3R,4S,5R)-2-[5-fluoro-4-(1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2cc(F)c3c(-c4nccs4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C14H13FN4O4S/c15-6-3-19(14-11(22)10(21)7(4-20)23-14)12-8(6)9(17-5-18-12)13-16-1-2-24-13/h1-3,5,7,10-11,14,20-22H,4H2/t7-,10-,11-,14-/m1/s1
InChIKeyZTZHMJPENQGAMT-FRJWGUMJSA-N
XLogP0.31
TPSA113.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2R,3R,4S,5R)-2-[5-fluoro-4-(1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[5-fluoro-4-(1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[5-fluoro-4-(1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 44626763) is (2R,3R,4S,5R)-2-[5-fluoro-4-(1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[5-fluoro-4-(1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[5-fluoro-4-(1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol is OC[C@H]1O[C@@H](n2cc(F)c3c(-c4nccs4)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-[5-fluoro-4-(1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is ZTZHMJPENQGAMT-FRJWGUMJSA-N. The full InChI is InChI=1S/C14H13FN4O4S/c15-6-3-19(14-11(22)10(21)7(4-20)23-14)12-8(6)9(17-5-18-12)13-16-1-2-24-13/h1-3,5,7,10-11,14,20-22H,4H2/t7-,10-,11-,14-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[5-fluoro-4-(1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[5-fluoro-4-(1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 352.35 g/mol, XLogP of 0.31, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[5-fluoro-4-(1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 44626763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).