(Z)-4-(9-benzylpurin-6-yl)-4-hydroxy-2-oxobut-3-enoic acid

C16H12N4O4 — CID 15956342

IUPAC(Z)-4-(9-benzylpurin-6-yl)-4-hydroxy-2-oxobut-3-enoic acid
SMILESO=C(O)C(=O)/C=C(\O)c1ncnc2c1ncn2Cc1ccccc1
InChIInChI=1S/C16H12N4O4/c21-11(6-12(22)16(23)24)13-14-15(18-8-17-13)20(9-19-14)7-10-4-2-1-3-5-10/h1-6,8-9,21H,7H2,(H,23,24)/b11-6-
InChIKeyCALZPRFKTJJINT-WDZFZDKYSA-N
MW324.30 g/mol
LogP1.43
Rot. Bonds5

About (Z)-4-(9-benzylpurin-6-yl)-4-hydroxy-2-oxobut-3-enoic acid

(Z)-4-(9-benzylpurin-6-yl)-4-hydroxy-2-oxobut-3-enoic acid (PubChem CID 15956342) has the molecular formula C16H12N4O4 and a molecular weight of 324.30 g/mol. Its IUPAC name is (Z)-4-(9-benzylpurin-6-yl)-4-hydroxy-2-oxobut-3-enoic acid.

Molecular Properties

Compound Name(Z)-4-(9-benzylpurin-6-yl)-4-hydroxy-2-oxobut-3-enoic acid
PubChem CID15956342
Molecular FormulaC16H12N4O4
Molecular Weight324.30 g/mol
Exact Mass324.09
IUPAC Name(Z)-4-(9-benzylpurin-6-yl)-4-hydroxy-2-oxobut-3-enoic acid
SMILESO=C(O)C(=O)/C=C(\O)c1ncnc2c1ncn2Cc1ccccc1
InChIInChI=1S/C16H12N4O4/c21-11(6-12(22)16(23)24)13-14-15(18-8-17-13)20(9-19-14)7-10-4-2-1-3-5-10/h1-6,8-9,21H,7H2,(H,23,24)/b11-6-
InChIKeyCALZPRFKTJJINT-WDZFZDKYSA-N
XLogP1.43
TPSA118.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.30
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

9-benzyl-6-[(E)-2-(9-benzylpurin-6-yl)ethenyl]purine
CID 12067796
1-[4-(9-benzylpurin-6-yl)phenyl]ethanone
CID 15499185
trans-(1S,2S)-2-(9-benzylpurin-6-yl)cyclopropane-1-carboxylic acid
CID 24895799
1-(9-benzylpurin-6-yl)-2-phenylethanol
CID 175378937
9-benzyl-6-isocyanopurine
CID 18683091
(9-benzylpurin-6-yl)methyl 2,2-dimethylpropanoate
CID 101351358
2-(9-benzylpurin-6-yl)-3-phenylbenzamide
CID 122531264
methyl 3-(9-benzylpurin-6-yl)-2-methylpropanoate
CID 11197660
1-(9-benzylpurin-6-yl)naphthalen-2-ol
CID 135912215
tert-butyl N-[2-(9-benzylpurin-6-yl)phenyl]carbamate
CID 134847294
9-benzyl-N-cyclopropylpurin-6-amine
CID 14022446
1-(9-benzylpurin-6-yl)-2-phenylsulfanylethanol
CID 25136633

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(9-benzylpurin-6-yl)-4-hydroxy-2-oxobut-3-enoic acid?
The IUPAC name of (Z)-4-(9-benzylpurin-6-yl)-4-hydroxy-2-oxobut-3-enoic acid (CID 15956342) is (Z)-4-(9-benzylpurin-6-yl)-4-hydroxy-2-oxobut-3-enoic acid.
What is the SMILES notation for (Z)-4-(9-benzylpurin-6-yl)-4-hydroxy-2-oxobut-3-enoic acid?
The canonical SMILES for (Z)-4-(9-benzylpurin-6-yl)-4-hydroxy-2-oxobut-3-enoic acid is O=C(O)C(=O)/C=C(\O)c1ncnc2c1ncn2Cc1ccccc1.
What is the InChIKey of (Z)-4-(9-benzylpurin-6-yl)-4-hydroxy-2-oxobut-3-enoic acid?
The InChIKey is CALZPRFKTJJINT-WDZFZDKYSA-N. The full InChI is InChI=1S/C16H12N4O4/c21-11(6-12(22)16(23)24)13-14-15(18-8-17-13)20(9-19-14)7-10-4-2-1-3-5-10/h1-6,8-9,21H,7H2,(H,23,24)/b11-6-.
What are the key properties of (Z)-4-(9-benzylpurin-6-yl)-4-hydroxy-2-oxobut-3-enoic acid?
(Z)-4-(9-benzylpurin-6-yl)-4-hydroxy-2-oxobut-3-enoic acid has a molecular weight of 324.30 g/mol, XLogP of 1.43, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(9-benzylpurin-6-yl)-4-hydroxy-2-oxobut-3-enoic acid is sourced from PubChem (CID 15956342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).