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

C11H12BrFN4O3 — CID 155745123

IUPAC(2R,3R,4S,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
SMILESNc1ncnc2c1c(Br)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F
InChIInChI=1S/C11H12BrFN4O3/c12-4-1-17(10-6(4)9(14)15-3-16-10)11-7(13)8(19)5(2-18)20-11/h1,3,5,7-8,11,18-19H,2H2,(H2,14,15,16)/t5-,7+,8-,11-/m1/s1
InChIKeyDKZBLMKPPJXTFD-GZCUOZMLSA-N
MW347.14 g/mol
LogP0.36
Rot. Bonds2

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

(2R,3R,4S,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 155745123) has the molecular formula C11H12BrFN4O3 and a molecular weight of 347.14 g/mol. Its IUPAC name is (2R,3R,4S,5R)-5-(4-amino-5-bromopyrrolo[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-bromopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
PubChem CID155745123
Molecular FormulaC11H12BrFN4O3
Molecular Weight347.14 g/mol
Exact Mass346.01
IUPAC Name(2R,3R,4S,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
SMILESNc1ncnc2c1c(Br)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F
InChIInChI=1S/C11H12BrFN4O3/c12-4-1-17(10-6(4)9(14)15-3-16-10)11-7(13)8(19)5(2-18)20-11/h1,3,5,7-8,11,18-19H,2H2,(H2,14,15,16)/t5-,7+,8-,11-/m1/s1
InChIKeyDKZBLMKPPJXTFD-GZCUOZMLSA-N
XLogP0.36
TPSA106.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.14
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(2R,3R,4R,5R)-5-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 86573713
4-amino-7-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 512291
(2R,3R,4S,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-2-[[3-[(dimethylamino)methyl]phenoxy]methyl]-4-fluorooxolan-3-ol
CID 166636006
(2R,3S,4S,5R,6S,7R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-6-fluoro-2-(hydroxymethyl)oxepane-3,4,5-triol
CID 58940152
2-[4-amino-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 90960468
(2R,3S,4S,5R,6S,7R)-7-(6-aminopurin-9-yl)-6-fluoro-2-(hydroxymethyl)oxepane-3,4,5-triol
CID 58940294
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
(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
4-amino-7-[3-bromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 14730259
2-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 75292930
(2R,3S,5R)-2-[4-amino-5-(2-trimethylsilylethynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 123180664
4-amino-8-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
CID 156597119

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-5-(4-amino-5-bromopyrrolo[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-bromopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol (CID 155745123) is (2R,3R,4S,5R)-5-(4-amino-5-bromopyrrolo[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-bromopyrrolo[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-bromopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol is Nc1ncnc2c1c(Br)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-bromopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
The InChIKey is DKZBLMKPPJXTFD-GZCUOZMLSA-N. The full InChI is InChI=1S/C11H12BrFN4O3/c12-4-1-17(10-6(4)9(14)15-3-16-10)11-7(13)8(19)5(2-18)20-11/h1,3,5,7-8,11,18-19H,2H2,(H2,14,15,16)/t5-,7+,8-,11-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
(2R,3R,4S,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 347.14 g/mol, XLogP of 0.36, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 155745123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).