(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl benzoate

C20H24N4O4 — CID 4791325

IUPAC(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl benzoate
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)c1ccccc1)n2CCC
InChIInChI=1S/C20H24N4O4/c1-3-5-12-24-17-16(18(25)22-20(24)27)23(11-4-2)15(21-17)13-28-19(26)14-9-7-6-8-10-14/h6-10H,3-5,11-13H2,1-2H3,(H,22,25,27)
InChIKeyPTDWPUMAWVYNPE-UHFFFAOYSA-N
MW384.44 g/mol
LogP2.45
Rot. Bonds8

About (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl benzoate

(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl benzoate (PubChem CID 4791325) has the molecular formula C20H24N4O4 and a molecular weight of 384.44 g/mol. Its IUPAC name is (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl benzoate.

Molecular Properties

Compound Name(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl benzoate
PubChem CID4791325
Molecular FormulaC20H24N4O4
Molecular Weight384.44 g/mol
Exact Mass384.18
IUPAC Name(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl benzoate
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)c1ccccc1)n2CCC
InChIInChI=1S/C20H24N4O4/c1-3-5-12-24-17-16(18(25)22-20(24)27)23(11-4-2)15(21-17)13-28-19(26)14-9-7-6-8-10-14/h6-10H,3-5,11-13H2,1-2H3,(H,22,25,27)
InChIKeyPTDWPUMAWVYNPE-UHFFFAOYSA-N
XLogP2.45
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 3-(dimethylamino)benzoate
CID 30280139
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 4-methylbenzoate
CID 18776681
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 6-chloropyridine-3-carboxylate
CID 30280136
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-methoxybenzoate
CID 7503927
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-ethylbenzoate
CID 7503989
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 2-oxo-1H-quinoline-4-carboxylate
CID 5013899
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-(dimethylamino)benzoate
CID 7506606
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl (4R)-3-benzoyl-1,3-thiazolidine-4-carboxylate
CID 55941932
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 4-propan-2-yloxybenzoate
CID 46606539
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 2-oxo-6-propan-2-yl-1H-pyridine-4-carboxylate
CID 75442772
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl (3S)-3-phenylpent-4-enoate
CID 97098666
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl N-(2-methoxyphenyl)carbamate
CID 4881060

Frequently Asked Questions

What is the IUPAC name of (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl benzoate?
The IUPAC name of (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl benzoate (CID 4791325) is (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl benzoate.
What is the SMILES notation for (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl benzoate?
The canonical SMILES for (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl benzoate is CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)c1ccccc1)n2CCC.
What is the InChIKey of (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl benzoate?
The InChIKey is PTDWPUMAWVYNPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4/c1-3-5-12-24-17-16(18(25)22-20(24)27)23(11-4-2)15(21-17)13-28-19(26)14-9-7-6-8-10-14/h6-10H,3-5,11-13H2,1-2H3,(H,22,25,27).
What are the key properties of (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl benzoate?
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl benzoate has a molecular weight of 384.44 g/mol, XLogP of 2.45, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl benzoate is sourced from PubChem (CID 4791325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).