2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide

C9H11N5O3 — CID 47096637

IUPAC2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide
SMILESCn1cnc2c1c(=O)n(CC(N)=O)c(=O)n2C
InChIInChI=1S/C9H11N5O3/c1-12-4-11-7-6(12)8(16)14(3-5(10)15)9(17)13(7)2/h4H,3H2,1-2H3,(H2,10,15)
InChIKeyBIBZICLJHBCSMM-UHFFFAOYSA-N
MW237.22 g/mol
LogP-2.08
Rot. Bonds2

About 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide

2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide (PubChem CID 47096637) has the molecular formula C9H11N5O3 and a molecular weight of 237.22 g/mol. Its IUPAC name is 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide.

Molecular Properties

Compound Name2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide
PubChem CID47096637
Molecular FormulaC9H11N5O3
Molecular Weight237.22 g/mol
Exact Mass237.09
IUPAC Name2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide
SMILESCn1cnc2c1c(=O)n(CC(N)=O)c(=O)n2C
InChIInChI=1S/C9H11N5O3/c1-12-4-11-7-6(12)8(16)14(3-5(10)15)9(17)13(7)2/h4H,3H2,1-2H3,(H2,10,15)
InChIKeyBIBZICLJHBCSMM-UHFFFAOYSA-N
XLogP-2.08
TPSA104.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.22
LogP ≤ 5-2.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-(aminomethyl)cyclopentyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide
CID 119564945
3-bromopropyl 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate
CID 168957622
1-(2-fluoroethyl)-3,7-dimethylpurine-2,6-dione
CID 141171430
1-[(6R)-6-hydroxyheptyl]-3,7-dimethylpurine-2,6-dione
CID 54470110
(2R)-2-[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]propanoic acid
CID 119369953
(E)-(diaminomethylideneamino)-[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)ethylidene]azanium
CID 7336417
3,7-dimethyl-1-(2-oxo-2-thiomorpholin-4-ylethyl)purine-2,6-dione
CID 56797112
[2-[di(propan-2-yl)amino]-2-oxoethyl] 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate
CID 31733548
1-[3-[3-(3-aminopropyl)-7-methyl-2,6-dioxopurin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione
CID 15604420
N-(3-aminobutyl)-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide;hydrochloride
CID 119494937
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(3,5-dimethylphenyl)acetamide
CID 26696316
1-(7-bromoheptyl)-3,7-dimethylpurine-2,6-dione
CID 23313665

Frequently Asked Questions

What is the IUPAC name of 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide?
The IUPAC name of 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide (CID 47096637) is 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide.
What is the SMILES notation for 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide?
The canonical SMILES for 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide is Cn1cnc2c1c(=O)n(CC(N)=O)c(=O)n2C.
What is the InChIKey of 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide?
The InChIKey is BIBZICLJHBCSMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O3/c1-12-4-11-7-6(12)8(16)14(3-5(10)15)9(17)13(7)2/h4H,3H2,1-2H3,(H2,10,15).
What are the key properties of 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide?
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide has a molecular weight of 237.22 g/mol, XLogP of -2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide is sourced from PubChem (CID 47096637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).