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

C15H15FN4O4 — CID 86576166

IUPAC(2R,3S,4R)-2-[5-fluoro-4-(1H-pyrrol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOCC1O[C@@H](n2cc(F)c3c(-c4ccc[nH]4)ncnc32)[C@@H](O)[C@H]1O
InChIInChI=1S/C15H15FN4O4/c16-7-4-20(15-13(23)12(22)9(5-21)24-15)14-10(7)11(18-6-19-14)8-2-1-3-17-8/h1-4,6,9,12-13,15,17,21-23H,5H2/t9?,12-,13-,15+/m0/s1
InChIKeyBKDFBRPCLKRBOM-DCPJLQRMSA-N
MW334.31 g/mol
LogP0.18
Rot. Bonds3

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

(2R,3S,4R)-2-[5-fluoro-4-(1H-pyrrol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 86576166) has the molecular formula C15H15FN4O4 and a molecular weight of 334.31 g/mol. Its IUPAC name is (2R,3S,4R)-2-[5-fluoro-4-(1H-pyrrol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R)-2-[5-fluoro-4-(1H-pyrrol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID86576166
Molecular FormulaC15H15FN4O4
Molecular Weight334.31 g/mol
Exact Mass334.11
IUPAC Name(2R,3S,4R)-2-[5-fluoro-4-(1H-pyrrol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOCC1O[C@@H](n2cc(F)c3c(-c4ccc[nH]4)ncnc32)[C@@H](O)[C@H]1O
InChIInChI=1S/C15H15FN4O4/c16-7-4-20(15-13(23)12(22)9(5-21)24-15)14-10(7)11(18-6-19-14)8-2-1-3-17-8/h1-4,6,9,12-13,15,17,21-23H,5H2/t9?,12-,13-,15+/m0/s1
InChIKeyBKDFBRPCLKRBOM-DCPJLQRMSA-N
XLogP0.18
TPSA116.42 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.31
LogP ≤ 50.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

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Related Compounds

(2R,3R,4S,5R)-2-[5-fluoro-4-(furan-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 44626762
(3R,4S)-2-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 89227848
(2R,3R,4S,5R)-2-[4-(1,4-dihydropyrimidin-5-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 135270926
(2R,3R,4S,5R)-2-(5-fluoro-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(4-fluorophenyl)methyl]oxolane-3,4-diol
CID 122496795
(2R,5R,6S)-2-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-7-(hydroxymethyl)oxepane-3,4,5,6-tetrol
CID 89335816
N',4-diamino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carboximidamide
CID 175677675
2-[4-amino-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 90960468
2-(4-amino-5-naphthalen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 75292902
(2R,5R)-2-(4-amino-5-naphthalen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 70837587
(2R,3R,4S,5R)-2-(4-amino-5-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 155561498
(2R,3R,4S,5R)-2-(4-amino-5-isoquinolin-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 155538618
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(4-methyl-5-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 163322391

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-2-[5-fluoro-4-(1H-pyrrol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R)-2-[5-fluoro-4-(1H-pyrrol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 86576166) is (2R,3S,4R)-2-[5-fluoro-4-(1H-pyrrol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R)-2-[5-fluoro-4-(1H-pyrrol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R)-2-[5-fluoro-4-(1H-pyrrol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol is OCC1O[C@@H](n2cc(F)c3c(-c4ccc[nH]4)ncnc32)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3S,4R)-2-[5-fluoro-4-(1H-pyrrol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is BKDFBRPCLKRBOM-DCPJLQRMSA-N. The full InChI is InChI=1S/C15H15FN4O4/c16-7-4-20(15-13(23)12(22)9(5-21)24-15)14-10(7)11(18-6-19-14)8-2-1-3-17-8/h1-4,6,9,12-13,15,17,21-23H,5H2/t9?,12-,13-,15+/m0/s1.
What are the key properties of (2R,3S,4R)-2-[5-fluoro-4-(1H-pyrrol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3S,4R)-2-[5-fluoro-4-(1H-pyrrol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 334.31 g/mol, XLogP of 0.18, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-2-[5-fluoro-4-(1H-pyrrol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 86576166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).