[8-[(4-acetamidophenyl)methyl]-3-butyl-2,6-dioxopurin-7-yl]methyl 2-methylpropanoate

C23H29N5O5 — CID 163920784

IUPAC[8-[(4-acetamidophenyl)methyl]-3-butyl-2,6-dioxopurin-7-yl]methyl 2-methylpropanoate
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(Cc1ccc(NC(C)=O)cc1)n2COC(=O)C(C)C
InChIInChI=1S/C23H29N5O5/c1-5-6-11-27-20-19(21(30)26-23(27)32)28(13-33-22(31)14(2)3)18(25-20)12-16-7-9-17(10-8-16)24-15(4)29/h7-10,14H,5-6,11-13H2,1-4H3,(H,24,29)(H,26,30,32)
InChIKeyRAFXKQMVESHGEM-UHFFFAOYSA-N
MW455.52 g/mol
LogP2.39
Rot. Bonds9

About [8-[(4-acetamidophenyl)methyl]-3-butyl-2,6-dioxopurin-7-yl]methyl 2-methylpropanoate

[8-[(4-acetamidophenyl)methyl]-3-butyl-2,6-dioxopurin-7-yl]methyl 2-methylpropanoate (PubChem CID 163920784) has the molecular formula C23H29N5O5 and a molecular weight of 455.52 g/mol. Its IUPAC name is [8-[(4-acetamidophenyl)methyl]-3-butyl-2,6-dioxopurin-7-yl]methyl 2-methylpropanoate.

Molecular Properties

Compound Name[8-[(4-acetamidophenyl)methyl]-3-butyl-2,6-dioxopurin-7-yl]methyl 2-methylpropanoate
PubChem CID163920784
Molecular FormulaC23H29N5O5
Molecular Weight455.52 g/mol
Exact Mass455.22
IUPAC Name[8-[(4-acetamidophenyl)methyl]-3-butyl-2,6-dioxopurin-7-yl]methyl 2-methylpropanoate
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(Cc1ccc(NC(C)=O)cc1)n2COC(=O)C(C)C
InChIInChI=1S/C23H29N5O5/c1-5-6-11-27-20-19(21(30)26-23(27)32)28(13-33-22(31)14(2)3)18(25-20)12-16-7-9-17(10-8-16)24-15(4)29/h7-10,14H,5-6,11-13H2,1-4H3,(H,24,29)(H,26,30,32)
InChIKeyRAFXKQMVESHGEM-UHFFFAOYSA-N
XLogP2.39
TPSA128.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [8-[(4-acetamidophenyl)methyl]-3-butyl-2,6-dioxopurin-7-yl]methyl 2-methylpropanoate with MolForge

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Related Compounds

N-[4-[(3-benzyl-7-butyl-2,6-dioxopurin-8-yl)methylsulfanyl]phenyl]acetamide
CID 24558135
methyl 4-[3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)propanoylamino]benzoate
CID 26098092
N-[3-[1-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methylamino]ethyl]phenyl]acetamide
CID 112818547
[8-[(4-acetamidophenyl)methyl]-3-butyl-1-[(2-methoxyphenyl)methyl]-2,6-dioxopurin-7-yl]methyl 2,2-dimethylpropanoate
CID 71011153
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-ethylbenzoate
CID 7503989
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-(4-methylphenyl)acetate
CID 55402728
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl benzoate
CID 4791325
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2-(3,4-dichlorophenyl)acetate
CID 55394010
3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 30249723
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-propan-2-ylbenzoate
CID 7506476
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 4-propan-2-yloxybenzoate
CID 46606539
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 4-methylbenzoate
CID 18776681

Frequently Asked Questions

What is the IUPAC name of [8-[(4-acetamidophenyl)methyl]-3-butyl-2,6-dioxopurin-7-yl]methyl 2-methylpropanoate?
The IUPAC name of [8-[(4-acetamidophenyl)methyl]-3-butyl-2,6-dioxopurin-7-yl]methyl 2-methylpropanoate (CID 163920784) is [8-[(4-acetamidophenyl)methyl]-3-butyl-2,6-dioxopurin-7-yl]methyl 2-methylpropanoate.
What is the SMILES notation for [8-[(4-acetamidophenyl)methyl]-3-butyl-2,6-dioxopurin-7-yl]methyl 2-methylpropanoate?
The canonical SMILES for [8-[(4-acetamidophenyl)methyl]-3-butyl-2,6-dioxopurin-7-yl]methyl 2-methylpropanoate is CCCCn1c(=O)[nH]c(=O)c2c1nc(Cc1ccc(NC(C)=O)cc1)n2COC(=O)C(C)C.
What is the InChIKey of [8-[(4-acetamidophenyl)methyl]-3-butyl-2,6-dioxopurin-7-yl]methyl 2-methylpropanoate?
The InChIKey is RAFXKQMVESHGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O5/c1-5-6-11-27-20-19(21(30)26-23(27)32)28(13-33-22(31)14(2)3)18(25-20)12-16-7-9-17(10-8-16)24-15(4)29/h7-10,14H,5-6,11-13H2,1-4H3,(H,24,29)(H,26,30,32).
What are the key properties of [8-[(4-acetamidophenyl)methyl]-3-butyl-2,6-dioxopurin-7-yl]methyl 2-methylpropanoate?
[8-[(4-acetamidophenyl)methyl]-3-butyl-2,6-dioxopurin-7-yl]methyl 2-methylpropanoate has a molecular weight of 455.52 g/mol, XLogP of 2.39, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[(4-acetamidophenyl)methyl]-3-butyl-2,6-dioxopurin-7-yl]methyl 2-methylpropanoate is sourced from PubChem (CID 163920784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).