N-(7-butyl-9-methyl-6,8-dioxo-1H-purin-2-yl)acetamide

C12H17N5O3 — CID 156747461

IUPACN-(7-butyl-9-methyl-6,8-dioxo-1H-purin-2-yl)acetamide
SMILESCCCCn1c(=O)n(C)c2nc(NC(C)=O)[nH]c(=O)c21
InChIInChI=1S/C12H17N5O3/c1-4-5-6-17-8-9(16(3)12(17)20)14-11(13-7(2)18)15-10(8)19/h4-6H2,1-3H3,(H2,13,14,15,18,19)
InChIKeyLFQQXIKNEBZVGC-UHFFFAOYSA-N
MW279.30 g/mol
LogP0.18
Rot. Bonds4

About N-(7-butyl-9-methyl-6,8-dioxo-1H-purin-2-yl)acetamide

N-(7-butyl-9-methyl-6,8-dioxo-1H-purin-2-yl)acetamide (PubChem CID 156747461) has the molecular formula C12H17N5O3 and a molecular weight of 279.30 g/mol. Its IUPAC name is N-(7-butyl-9-methyl-6,8-dioxo-1H-purin-2-yl)acetamide.

Molecular Properties

Compound NameN-(7-butyl-9-methyl-6,8-dioxo-1H-purin-2-yl)acetamide
PubChem CID156747461
Molecular FormulaC12H17N5O3
Molecular Weight279.30 g/mol
Exact Mass279.13
IUPAC NameN-(7-butyl-9-methyl-6,8-dioxo-1H-purin-2-yl)acetamide
SMILESCCCCn1c(=O)n(C)c2nc(NC(C)=O)[nH]c(=O)c21
InChIInChI=1S/C12H17N5O3/c1-4-5-6-17-8-9(16(3)12(17)20)14-11(13-7(2)18)15-10(8)19/h4-6H2,1-3H3,(H2,13,14,15,18,19)
InChIKeyLFQQXIKNEBZVGC-UHFFFAOYSA-N
XLogP0.18
TPSA101.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(7-butyl-9-methyl-6,8-dioxo-1H-purin-2-yl)acetamide?
The IUPAC name of N-(7-butyl-9-methyl-6,8-dioxo-1H-purin-2-yl)acetamide (CID 156747461) is N-(7-butyl-9-methyl-6,8-dioxo-1H-purin-2-yl)acetamide.
What is the SMILES notation for N-(7-butyl-9-methyl-6,8-dioxo-1H-purin-2-yl)acetamide?
The canonical SMILES for N-(7-butyl-9-methyl-6,8-dioxo-1H-purin-2-yl)acetamide is CCCCn1c(=O)n(C)c2nc(NC(C)=O)[nH]c(=O)c21.
What is the InChIKey of N-(7-butyl-9-methyl-6,8-dioxo-1H-purin-2-yl)acetamide?
The InChIKey is LFQQXIKNEBZVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O3/c1-4-5-6-17-8-9(16(3)12(17)20)14-11(13-7(2)18)15-10(8)19/h4-6H2,1-3H3,(H2,13,14,15,18,19).
What are the key properties of N-(7-butyl-9-methyl-6,8-dioxo-1H-purin-2-yl)acetamide?
N-(7-butyl-9-methyl-6,8-dioxo-1H-purin-2-yl)acetamide has a molecular weight of 279.30 g/mol, XLogP of 0.18, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-butyl-9-methyl-6,8-dioxo-1H-purin-2-yl)acetamide is sourced from PubChem (CID 156747461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).