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

C18H16BrN5O4 — CID 57401304

IUPAC4-amino-6-(4-bromophenyl)-7-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccc(Br)cc2)n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c2ncnc(N)c12
InChIInChI=1S/C18H16BrN5O4/c19-9-3-1-8(2-4-9)13-10(5-20)12-16(21)22-7-23-17(12)24(13)18-15(27)14(26)11(6-25)28-18/h1-4,7,11,14-15,18,25-27H,6H2,(H2,21,22,23)/t11-,14+,15-,18-/m0/s1
InChIKeyHRVQNJFBXOUJCP-PDOBJIDASA-N
MW446.26 g/mol
LogP0.93
Rot. Bonds3

About 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

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 (PubChem CID 57401304) has the molecular formula C18H16BrN5O4 and a molecular weight of 446.26 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-amino-6-(4-bromophenyl)-7-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
PubChem CID57401304
Molecular FormulaC18H16BrN5O4
Molecular Weight446.26 g/mol
Exact Mass445.04
IUPAC Name4-amino-6-(4-bromophenyl)-7-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccc(Br)cc2)n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c2ncnc(N)c12
InChIInChI=1S/C18H16BrN5O4/c19-9-3-1-8(2-4-9)13-10(5-20)12-16(21)22-7-23-17(12)24(13)18-15(27)14(26)11(6-25)28-18/h1-4,7,11,14-15,18,25-27H,6H2,(H2,21,22,23)/t11-,14+,15-,18-/m0/s1
InChIKeyHRVQNJFBXOUJCP-PDOBJIDASA-N
XLogP0.93
TPSA150.44 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.26
LogP ≤ 50.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
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
4-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidine-3-carbonitrile
CID 46874991
(2R,3R,4S,5S)-2-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11759755
(2S,3R,4S,5R)-2-(6-amino-8-bromopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 7166681
2-[4-amino-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 90960468
4-amino-7-[3-bromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 14730259
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 191
(2S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 163837057
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 23279550
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolane-3,4-diol
CID 123223819

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#Cc1c(-c2ccc(Br)cc2)n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c2ncnc(N)c12.
What is the InChIKey of 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?
The InChIKey is HRVQNJFBXOUJCP-PDOBJIDASA-N. The full InChI is InChI=1S/C18H16BrN5O4/c19-9-3-1-8(2-4-9)13-10(5-20)12-16(21)22-7-23-17(12)24(13)18-15(27)14(26)11(6-25)28-18/h1-4,7,11,14-15,18,25-27H,6H2,(H2,21,22,23)/t11-,14+,15-,18-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 446.26 g/mol, XLogP of 0.93, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 57401304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).