4-(1-butyl-2,6-dioxo-3,7-dihydropurin-8-yl)benzoic acid

C16H16N4O4 — CID 10404217

IUPAC4-(1-butyl-2,6-dioxo-3,7-dihydropurin-8-yl)benzoic acid
SMILESCCCCn1c(=O)[nH]c2nc(-c3ccc(C(=O)O)cc3)[nH]c2c1=O
InChIInChI=1S/C16H16N4O4/c1-2-3-8-20-14(21)11-13(19-16(20)24)18-12(17-11)9-4-6-10(7-5-9)15(22)23/h4-7H,2-3,8H2,1H3,(H,17,18)(H,19,24)(H,22,23)
InChIKeyLMILITTYMRTXLT-UHFFFAOYSA-N
MW328.33 g/mol
LogP1.58
Rot. Bonds5

About 4-(1-butyl-2,6-dioxo-3,7-dihydropurin-8-yl)benzoic acid

4-(1-butyl-2,6-dioxo-3,7-dihydropurin-8-yl)benzoic acid (PubChem CID 10404217) has the molecular formula C16H16N4O4 and a molecular weight of 328.33 g/mol. Its IUPAC name is 4-(1-butyl-2,6-dioxo-3,7-dihydropurin-8-yl)benzoic acid.

Molecular Properties

Compound Name4-(1-butyl-2,6-dioxo-3,7-dihydropurin-8-yl)benzoic acid
PubChem CID10404217
Molecular FormulaC16H16N4O4
Molecular Weight328.33 g/mol
Exact Mass328.12
IUPAC Name4-(1-butyl-2,6-dioxo-3,7-dihydropurin-8-yl)benzoic acid
SMILESCCCCn1c(=O)[nH]c2nc(-c3ccc(C(=O)O)cc3)[nH]c2c1=O
InChIInChI=1S/C16H16N4O4/c1-2-3-8-20-14(21)11-13(19-16(20)24)18-12(17-11)9-4-6-10(7-5-9)15(22)23/h4-7H,2-3,8H2,1H3,(H,17,18)(H,19,24)(H,22,23)
InChIKeyLMILITTYMRTXLT-UHFFFAOYSA-N
XLogP1.58
TPSA120.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 64120
BW A1433
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8-(2-Hydroxy-phenyl)-1,3-dimethyl-3,7-dihydro-purine-2,6-dione
CID 936355
2-[4-(1-Butyl-2,6-dioxo-3,7-dihydropurin-8-yl)phenyl]acetic acid
CID 10882425
BW A1433U
CID 122071
BW A533U
CID 135109
3-[4-(1,3-Dibenzyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)-phenyl]-acrylic acid
CID 9912946
(E)-4-[1,3-bis(cyclohexylmethyl)-1,2,3,6-tetrahydro-2,6-dioxo-9H-purin-8-yl)cinnamic acid
CID 9957239
4-[3-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)pyrazol-1-yl]prop-1-ynyl]benzoic acid
CID 44236657
4-[3-[4-(3-ethyl-2,6-dioxo-1-propyl-7H-purin-8-yl)pyrazol-1-yl]prop-1-ynyl]benzoic acid
CID 57429611
4-((6-Amino-2-(2-methoxyethoxy)-8-oxo-7,8-dihydro-9H-purin-9-yl)methyl)benzoic acid
CID 58019867

Frequently Asked Questions

What is the IUPAC name of 4-(1-butyl-2,6-dioxo-3,7-dihydropurin-8-yl)benzoic acid?
The IUPAC name of 4-(1-butyl-2,6-dioxo-3,7-dihydropurin-8-yl)benzoic acid (CID 10404217) is 4-(1-butyl-2,6-dioxo-3,7-dihydropurin-8-yl)benzoic acid.
What is the SMILES notation for 4-(1-butyl-2,6-dioxo-3,7-dihydropurin-8-yl)benzoic acid?
The canonical SMILES for 4-(1-butyl-2,6-dioxo-3,7-dihydropurin-8-yl)benzoic acid is CCCCn1c(=O)[nH]c2nc(-c3ccc(C(=O)O)cc3)[nH]c2c1=O.
What is the InChIKey of 4-(1-butyl-2,6-dioxo-3,7-dihydropurin-8-yl)benzoic acid?
The InChIKey is LMILITTYMRTXLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O4/c1-2-3-8-20-14(21)11-13(19-16(20)24)18-12(17-11)9-4-6-10(7-5-9)15(22)23/h4-7H,2-3,8H2,1H3,(H,17,18)(H,19,24)(H,22,23).
What are the key properties of 4-(1-butyl-2,6-dioxo-3,7-dihydropurin-8-yl)benzoic acid?
4-(1-butyl-2,6-dioxo-3,7-dihydropurin-8-yl)benzoic acid has a molecular weight of 328.33 g/mol, XLogP of 1.58, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-butyl-2,6-dioxo-3,7-dihydropurin-8-yl)benzoic acid is sourced from PubChem (CID 10404217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).