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

C12H13F2N3O4 — CID 162474940

IUPAC(2R,4S,5R)-4-fluoro-5-(5-fluoro-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
SMILESCOc1ncnc2c1c(F)cn2[C@@H]1O[C@H](CO)C(O)[C@@H]1F
InChIInChI=1S/C12H13F2N3O4/c1-20-11-7-5(13)2-17(10(7)15-4-16-11)12-8(14)9(19)6(3-18)21-12/h2,4,6,8-9,12,18-19H,3H2,1H3/t6-,8+,9?,12-/m1/s1
InChIKeyGYIGOMHDFMNERS-HRLNAYTHSA-N
MW301.25 g/mol
LogP0.17
Rot. Bonds3

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

(2R,4S,5R)-4-fluoro-5-(5-fluoro-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 162474940) has the molecular formula C12H13F2N3O4 and a molecular weight of 301.25 g/mol. Its IUPAC name is (2R,4S,5R)-4-fluoro-5-(5-fluoro-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,4S,5R)-4-fluoro-5-(5-fluoro-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
PubChem CID162474940
Molecular FormulaC12H13F2N3O4
Molecular Weight301.25 g/mol
Exact Mass301.09
IUPAC Name(2R,4S,5R)-4-fluoro-5-(5-fluoro-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
SMILESCOc1ncnc2c1c(F)cn2[C@@H]1O[C@H](CO)C(O)[C@@H]1F
InChIInChI=1S/C12H13F2N3O4/c1-20-11-7-5(13)2-17(10(7)15-4-16-11)12-8(14)9(19)6(3-18)21-12/h2,4,6,8-9,12,18-19H,3H2,1H3/t6-,8+,9?,12-/m1/s1
InChIKeyGYIGOMHDFMNERS-HRLNAYTHSA-N
XLogP0.17
TPSA89.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.25
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R)-4-fluoro-5-(5-fluoro-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of (2R,4S,5R)-4-fluoro-5-(5-fluoro-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol (CID 162474940) is (2R,4S,5R)-4-fluoro-5-(5-fluoro-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for (2R,4S,5R)-4-fluoro-5-(5-fluoro-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for (2R,4S,5R)-4-fluoro-5-(5-fluoro-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol is COc1ncnc2c1c(F)cn2[C@@H]1O[C@H](CO)C(O)[C@@H]1F.
What is the InChIKey of (2R,4S,5R)-4-fluoro-5-(5-fluoro-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol?
The InChIKey is GYIGOMHDFMNERS-HRLNAYTHSA-N. The full InChI is InChI=1S/C12H13F2N3O4/c1-20-11-7-5(13)2-17(10(7)15-4-16-11)12-8(14)9(19)6(3-18)21-12/h2,4,6,8-9,12,18-19H,3H2,1H3/t6-,8+,9?,12-/m1/s1.
What are the key properties of (2R,4S,5R)-4-fluoro-5-(5-fluoro-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol?
(2R,4S,5R)-4-fluoro-5-(5-fluoro-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 301.25 g/mol, XLogP of 0.17, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5R)-4-fluoro-5-(5-fluoro-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 162474940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).