4-amino-6-bromo-7-[(3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile

C12H11BrFN5O3 — CID 175676514

IUPAC4-amino-6-bromo-7-[(3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESN#Cc1c(Br)n(C2O[C@H](CO)[C@@H](F)[C@H]2O)c2ncnc(N)c12
InChIInChI=1S/C12H11BrFN5O3/c13-9-4(1-15)6-10(16)17-3-18-11(6)19(9)12-8(21)7(14)5(2-20)22-12/h3,5,7-8,12,20-21H,2H2,(H2,16,17,18)/t5-,7-,8-,12?/m1/s1
InChIKeyYMOUKKKQMJDYIF-DYBKHPDSSA-N
MW372.15 g/mol
LogP0.24
Rot. Bonds2

About 4-amino-6-bromo-7-[(3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile

4-amino-6-bromo-7-[(3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile (PubChem CID 175676514) has the molecular formula C12H11BrFN5O3 and a molecular weight of 372.15 g/mol. Its IUPAC name is 4-amino-6-bromo-7-[(3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-bromo-7-[(3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
PubChem CID175676514
Molecular FormulaC12H11BrFN5O3
Molecular Weight372.15 g/mol
Exact Mass371.00
IUPAC Name4-amino-6-bromo-7-[(3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESN#Cc1c(Br)n(C2O[C@H](CO)[C@@H](F)[C@H]2O)c2ncnc(N)c12
InChIInChI=1S/C12H11BrFN5O3/c13-9-4(1-15)6-10(16)17-3-18-11(6)19(9)12-8(21)7(14)5(2-20)22-12/h3,5,7-8,12,20-21H,2H2,(H2,16,17,18)/t5-,7-,8-,12?/m1/s1
InChIKeyYMOUKKKQMJDYIF-DYBKHPDSSA-N
XLogP0.24
TPSA130.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.15
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

4-amino-6-(4-bromophenyl)-7-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 57401304
4-amino-7-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(furan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 54764933
4-amino-7-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-thiophen-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 57397914
(2R,3R,4S,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 155745123
4-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidine-3-carbonitrile
CID 46874991
4-amino-7-[3-bromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 14730259
(2S,3R,4S,5R)-2-(6-amino-8-bromopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 7166681
(2R,3R,4S,5S)-2-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11759755
(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,3S,5R)-5-(aminomethyl)-2-(6-aminopurin-9-yl)-4-fluorooxolan-3-ol
CID 21145488
5-(6-amino-8-phenylpurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 74961463

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-bromo-7-[(3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-6-bromo-7-[(3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile (CID 175676514) is 4-amino-6-bromo-7-[(3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-6-bromo-7-[(3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-6-bromo-7-[(3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile is N#Cc1c(Br)n(C2O[C@H](CO)[C@@H](F)[C@H]2O)c2ncnc(N)c12.
What is the InChIKey of 4-amino-6-bromo-7-[(3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The InChIKey is YMOUKKKQMJDYIF-DYBKHPDSSA-N. The full InChI is InChI=1S/C12H11BrFN5O3/c13-9-4(1-15)6-10(16)17-3-18-11(6)19(9)12-8(21)7(14)5(2-20)22-12/h3,5,7-8,12,20-21H,2H2,(H2,16,17,18)/t5-,7-,8-,12?/m1/s1.
What are the key properties of 4-amino-6-bromo-7-[(3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
4-amino-6-bromo-7-[(3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile has a molecular weight of 372.15 g/mol, XLogP of 0.24, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-bromo-7-[(3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile is sourced from PubChem (CID 175676514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).