(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl (3S)-3-phenylpent-4-enoate

C24H30N4O4 — CID 97098666

IUPAC(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl (3S)-3-phenylpent-4-enoate
SMILESC=C[C@H](CC(=O)OCc1nc2c(c(=O)[nH]c(=O)n2CCCC)n1CCC)c1ccccc1
InChIInChI=1S/C24H30N4O4/c1-4-7-14-28-22-21(23(30)26-24(28)31)27(13-5-2)19(25-22)16-32-20(29)15-17(6-3)18-11-9-8-10-12-18/h6,8-12,17H,3-5,7,13-16H2,1-2H3,(H,26,30,31)/t17-/m1/s1
InChIKeyBTGNEQRZQLXURD-QGZVFWFLSA-N
MW438.53 g/mol
LogP3.50
Rot. Bonds11

About (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl (3S)-3-phenylpent-4-enoate

(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl (3S)-3-phenylpent-4-enoate (PubChem CID 97098666) has the molecular formula C24H30N4O4 and a molecular weight of 438.53 g/mol. Its IUPAC name is (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl (3S)-3-phenylpent-4-enoate.

Molecular Properties

Compound Name(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl (3S)-3-phenylpent-4-enoate
PubChem CID97098666
Molecular FormulaC24H30N4O4
Molecular Weight438.53 g/mol
Exact Mass438.23
IUPAC Name(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl (3S)-3-phenylpent-4-enoate
SMILESC=C[C@H](CC(=O)OCc1nc2c(c(=O)[nH]c(=O)n2CCCC)n1CCC)c1ccccc1
InChIInChI=1S/C24H30N4O4/c1-4-7-14-28-22-21(23(30)26-24(28)31)27(13-5-2)19(25-22)16-32-20(29)15-17(6-3)18-11-9-8-10-12-18/h6,8-12,17H,3-5,7,13-16H2,1-2H3,(H,26,30,31)/t17-/m1/s1
InChIKeyBTGNEQRZQLXURD-QGZVFWFLSA-N
XLogP3.50
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl benzoate
CID 4791325
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 2-(3-propan-2-ylphenoxy)acetate
CID 55640484
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl N-(2-methoxyphenyl)carbamate
CID 4881060
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl butanoate
CID 7503949
(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 2-thiophen-2-ylacetate
CID 55397427
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl (Z)-3-pyridin-4-ylprop-2-enoate
CID 97357650
benzyl 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]propanoate
CID 41350760
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 3-(dimethylamino)benzoate
CID 30280139
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate
CID 55666436
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 2,4-difluorobenzoate
CID 4792928
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 6-chloropyridine-3-carboxylate
CID 30280136

Frequently Asked Questions

What is the IUPAC name of (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl (3S)-3-phenylpent-4-enoate?
The IUPAC name of (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl (3S)-3-phenylpent-4-enoate (CID 97098666) is (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl (3S)-3-phenylpent-4-enoate.
What is the SMILES notation for (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl (3S)-3-phenylpent-4-enoate?
The canonical SMILES for (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl (3S)-3-phenylpent-4-enoate is C=C[C@H](CC(=O)OCc1nc2c(c(=O)[nH]c(=O)n2CCCC)n1CCC)c1ccccc1.
What is the InChIKey of (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl (3S)-3-phenylpent-4-enoate?
The InChIKey is BTGNEQRZQLXURD-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H30N4O4/c1-4-7-14-28-22-21(23(30)26-24(28)31)27(13-5-2)19(25-22)16-32-20(29)15-17(6-3)18-11-9-8-10-12-18/h6,8-12,17H,3-5,7,13-16H2,1-2H3,(H,26,30,31)/t17-/m1/s1.
What are the key properties of (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl (3S)-3-phenylpent-4-enoate?
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl (3S)-3-phenylpent-4-enoate has a molecular weight of 438.53 g/mol, XLogP of 3.50, 11 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 (3S)-3-phenylpent-4-enoate is sourced from PubChem (CID 97098666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).