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

C12H13F2N3O4 — CID 166825115

IUPAC4-fluoro-5-(5-fluoro-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
SMILESCOc1ncnc2c1c(F)cn2C1OC(CO)C(O)C1F
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
InChIKeyGYIGOMHDFMNERS-UHFFFAOYSA-N
MW301.25 g/mol
LogP0.17
Rot. Bonds3

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

4-fluoro-5-(5-fluoro-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 166825115) has the molecular formula C12H13F2N3O4 and a molecular weight of 301.25 g/mol. Its IUPAC name is 4-fluoro-5-(5-fluoro-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name4-fluoro-5-(5-fluoro-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
PubChem CID166825115
Molecular FormulaC12H13F2N3O4
Molecular Weight301.25 g/mol
Exact Mass301.09
IUPAC Name4-fluoro-5-(5-fluoro-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
SMILESCOc1ncnc2c1c(F)cn2C1OC(CO)C(O)C1F
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
InChIKeyGYIGOMHDFMNERS-UHFFFAOYSA-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 4-fluoro-5-(5-fluoro-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of 4-fluoro-5-(5-fluoro-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol (CID 166825115) is 4-fluoro-5-(5-fluoro-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for 4-fluoro-5-(5-fluoro-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for 4-fluoro-5-(5-fluoro-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol is COc1ncnc2c1c(F)cn2C1OC(CO)C(O)C1F.
What is the InChIKey of 4-fluoro-5-(5-fluoro-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol?
The InChIKey is GYIGOMHDFMNERS-UHFFFAOYSA-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.
What are the key properties of 4-fluoro-5-(5-fluoro-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol?
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 4-fluoro-5-(5-fluoro-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 166825115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).