methyl 4-(9-benzylpurin-8-yl)-2,4-dioxobutanoate

C17H14N4O4 — CID 90937985

IUPACmethyl 4-(9-benzylpurin-8-yl)-2,4-dioxobutanoate
SMILESCOC(=O)C(=O)CC(=O)c1nc2cncnc2n1Cc1ccccc1
InChIInChI=1S/C17H14N4O4/c1-25-17(24)14(23)7-13(22)16-20-12-8-18-10-19-15(12)21(16)9-11-5-3-2-4-6-11/h2-6,8,10H,7,9H2,1H3
InChIKeyQQDSKRHIMAHFQG-UHFFFAOYSA-N
MW338.32 g/mol
LogP1.19
Rot. Bonds6

About methyl 4-(9-benzylpurin-8-yl)-2,4-dioxobutanoate

methyl 4-(9-benzylpurin-8-yl)-2,4-dioxobutanoate (PubChem CID 90937985) has the molecular formula C17H14N4O4 and a molecular weight of 338.32 g/mol. Its IUPAC name is methyl 4-(9-benzylpurin-8-yl)-2,4-dioxobutanoate.

Molecular Properties

Compound Namemethyl 4-(9-benzylpurin-8-yl)-2,4-dioxobutanoate
PubChem CID90937985
Molecular FormulaC17H14N4O4
Molecular Weight338.32 g/mol
Exact Mass338.10
IUPAC Namemethyl 4-(9-benzylpurin-8-yl)-2,4-dioxobutanoate
SMILESCOC(=O)C(=O)CC(=O)c1nc2cncnc2n1Cc1ccccc1
InChIInChI=1S/C17H14N4O4/c1-25-17(24)14(23)7-13(22)16-20-12-8-18-10-19-15(12)21(16)9-11-5-3-2-4-6-11/h2-6,8,10H,7,9H2,1H3
InChIKeyQQDSKRHIMAHFQG-UHFFFAOYSA-N
XLogP1.19
TPSA104.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

9-benzyl-8-(2-ethoxyethenyl)purine
CID 86606865
ethyl 3-benzyl-4-oxoquinazoline-2-carboxylate
CID 53277831
8-[(4-fluorophenyl)methyl]-6-phenylpteridin-7-one
CID 3233076
8-[2-(2-methoxyphenyl)ethyl]-6-(2-phenylethyl)pteridin-7-one
CID 3235492
ethyl 3-benzyl-2-methylbenzimidazole-5-carboxylate
CID 18681119
methyl 1-benzyl-4,5,6,7-tetrahydrobenzimidazole-2-carboxylate
CID 11414560
methyl 1-benzyl-2-methylbenzimidazole-5-carboxylate
CID 1070610
methyl 4-(5-methyl-1-phenylpyrazol-4-yl)-2,4-dioxobutanoate
CID 4736888
1-(8-phenylpurin-9-yl)propan-2-amine
CID 82665271
N'-(6-amino-9-benzylpurin-8-yl)acetohydrazide
CID 91927535
methyl 2-(1-benzylindol-2-yl)-3-methylimidazo[4,5-b]pyridine-6-carboxylate
CID 122702782
1-[3-[(4-chlorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]ethanone
CID 71628890

Frequently Asked Questions

What is the IUPAC name of methyl 4-(9-benzylpurin-8-yl)-2,4-dioxobutanoate?
The IUPAC name of methyl 4-(9-benzylpurin-8-yl)-2,4-dioxobutanoate (CID 90937985) is methyl 4-(9-benzylpurin-8-yl)-2,4-dioxobutanoate.
What is the SMILES notation for methyl 4-(9-benzylpurin-8-yl)-2,4-dioxobutanoate?
The canonical SMILES for methyl 4-(9-benzylpurin-8-yl)-2,4-dioxobutanoate is COC(=O)C(=O)CC(=O)c1nc2cncnc2n1Cc1ccccc1.
What is the InChIKey of methyl 4-(9-benzylpurin-8-yl)-2,4-dioxobutanoate?
The InChIKey is QQDSKRHIMAHFQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O4/c1-25-17(24)14(23)7-13(22)16-20-12-8-18-10-19-15(12)21(16)9-11-5-3-2-4-6-11/h2-6,8,10H,7,9H2,1H3.
What are the key properties of methyl 4-(9-benzylpurin-8-yl)-2,4-dioxobutanoate?
methyl 4-(9-benzylpurin-8-yl)-2,4-dioxobutanoate has a molecular weight of 338.32 g/mol, XLogP of 1.19, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(9-benzylpurin-8-yl)-2,4-dioxobutanoate is sourced from PubChem (CID 90937985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).