(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl (4R)-3-benzoyl-1,3-thiazolidine-4-carboxylate

C24H29N5O5S — CID 55941932

IUPAC(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl (4R)-3-benzoyl-1,3-thiazolidine-4-carboxylate
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)[C@@H]1CSCN1C(=O)c1ccccc1)n2CCC
InChIInChI=1S/C24H29N5O5S/c1-3-5-12-28-20-19(21(30)26-24(28)33)27(11-4-2)18(25-20)13-34-23(32)17-14-35-15-29(17)22(31)16-9-7-6-8-10-16/h6-10,17H,3-5,11-15H2,1-2H3,(H,26,30,33)/t17-/m0/s1
InChIKeyAXZXJYIHBGYUGN-KRWDZBQOSA-N
MW499.59 g/mol
LogP2.35
Rot. Bonds9

About (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl (4R)-3-benzoyl-1,3-thiazolidine-4-carboxylate

(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl (4R)-3-benzoyl-1,3-thiazolidine-4-carboxylate (PubChem CID 55941932) has the molecular formula C24H29N5O5S and a molecular weight of 499.59 g/mol. Its IUPAC name is (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl (4R)-3-benzoyl-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Name(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl (4R)-3-benzoyl-1,3-thiazolidine-4-carboxylate
PubChem CID55941932
Molecular FormulaC24H29N5O5S
Molecular Weight499.59 g/mol
Exact Mass499.19
IUPAC Name(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl (4R)-3-benzoyl-1,3-thiazolidine-4-carboxylate
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)[C@@H]1CSCN1C(=O)c1ccccc1)n2CCC
InChIInChI=1S/C24H29N5O5S/c1-3-5-12-28-20-19(21(30)26-24(28)33)27(11-4-2)18(25-20)13-34-23(32)17-14-35-15-29(17)22(31)16-9-7-6-8-10-16/h6-10,17H,3-5,11-15H2,1-2H3,(H,26,30,33)/t17-/m0/s1
InChIKeyAXZXJYIHBGYUGN-KRWDZBQOSA-N
XLogP2.35
TPSA119.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.59
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl (4R)-3-benzoyl-1,3-thiazolidine-4-carboxylate with MolForge

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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 3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate
CID 55666436
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 1-methyl-2-oxopyrrolidine-3-carboxylate
CID 86816248
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 4-oxocyclohexane-1-carboxylate
CID 75468132
(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 (3S)-3-phenylpent-4-enoate
CID 97098666
(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 3-methoxybenzoate
CID 7503927
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 6-chloropyridine-3-carboxylate
CID 30280136
(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

Frequently Asked Questions

What is the IUPAC name of (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl (4R)-3-benzoyl-1,3-thiazolidine-4-carboxylate?
The IUPAC name of (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl (4R)-3-benzoyl-1,3-thiazolidine-4-carboxylate (CID 55941932) is (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl (4R)-3-benzoyl-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl (4R)-3-benzoyl-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl (4R)-3-benzoyl-1,3-thiazolidine-4-carboxylate is CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)[C@@H]1CSCN1C(=O)c1ccccc1)n2CCC.
What is the InChIKey of (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl (4R)-3-benzoyl-1,3-thiazolidine-4-carboxylate?
The InChIKey is AXZXJYIHBGYUGN-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H29N5O5S/c1-3-5-12-28-20-19(21(30)26-24(28)33)27(11-4-2)18(25-20)13-34-23(32)17-14-35-15-29(17)22(31)16-9-7-6-8-10-16/h6-10,17H,3-5,11-15H2,1-2H3,(H,26,30,33)/t17-/m0/s1.
What are the key properties of (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl (4R)-3-benzoyl-1,3-thiazolidine-4-carboxylate?
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl (4R)-3-benzoyl-1,3-thiazolidine-4-carboxylate has a molecular weight of 499.59 g/mol, XLogP of 2.35, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl (4R)-3-benzoyl-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 55941932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).