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

C24H34N4O4 — CID 60534751

IUPAC(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl adamantane-2-carboxylate
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)C1C3CC4CC(C3)CC1C4)n2CCC
InChIInChI=1S/C24H34N4O4/c1-3-5-7-28-21-20(22(29)26-24(28)31)27(6-4-2)18(25-21)13-32-23(30)19-16-9-14-8-15(11-16)12-17(19)10-14/h14-17,19H,3-13H2,1-2H3,(H,26,29,31)
InChIKeyZTYQZIDMIRHAMH-UHFFFAOYSA-N
MW442.56 g/mol
LogP3.21
Rot. Bonds8

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

(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl adamantane-2-carboxylate (PubChem CID 60534751) has the molecular formula C24H34N4O4 and a molecular weight of 442.56 g/mol. Its IUPAC name is (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl adamantane-2-carboxylate.

Molecular Properties

Compound Name(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl adamantane-2-carboxylate
PubChem CID60534751
Molecular FormulaC24H34N4O4
Molecular Weight442.56 g/mol
Exact Mass442.26
IUPAC Name(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl adamantane-2-carboxylate
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)C1C3CC4CC(C3)CC1C4)n2CCC
InChIInChI=1S/C24H34N4O4/c1-3-5-7-28-21-20(22(29)26-24(28)31)27(6-4-2)18(25-21)13-32-23(30)19-16-9-14-8-15(11-16)12-17(19)10-14/h14-17,19H,3-13H2,1-2H3,(H,26,29,31)
InChIKeyZTYQZIDMIRHAMH-UHFFFAOYSA-N
XLogP3.21
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(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 1-methyl-2-oxopyrrolidine-3-carboxylate
CID 86816248
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl (5R,7R)-3-hydroxyadamantane-1-carboxylate
CID 98301756
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 3-hydroxyadamantane-1-carboxylate
CID 4784355
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl benzoate
CID 4791325
trans-(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 9230521
(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 6-chloropyridine-3-carboxylate
CID 30280136
(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 butanoate
CID 7503949
(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 (Z)-3-pyridin-4-ylprop-2-enoate
CID 97357650

Frequently Asked Questions

What is the IUPAC name of (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl adamantane-2-carboxylate?
The IUPAC name of (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl adamantane-2-carboxylate (CID 60534751) is (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl adamantane-2-carboxylate.
What is the SMILES notation for (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl adamantane-2-carboxylate?
The canonical SMILES for (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl adamantane-2-carboxylate is CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)C1C3CC4CC(C3)CC1C4)n2CCC.
What is the InChIKey of (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl adamantane-2-carboxylate?
The InChIKey is ZTYQZIDMIRHAMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O4/c1-3-5-7-28-21-20(22(29)26-24(28)31)27(6-4-2)18(25-21)13-32-23(30)19-16-9-14-8-15(11-16)12-17(19)10-14/h14-17,19H,3-13H2,1-2H3,(H,26,29,31).
What are the key properties of (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl adamantane-2-carboxylate?
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl adamantane-2-carboxylate has a molecular weight of 442.56 g/mol, XLogP of 3.21, 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 adamantane-2-carboxylate is sourced from PubChem (CID 60534751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).