2-(1,7,8-trimethyl-2,6-dioxopurin-3-yl)acetamide;2-(1,7,8-trimethyl-2,6-dioxopurin-3-yl)acetonitrile

C20H24N10O5 — CID 158557686

IUPAC2-(1,7,8-trimethyl-2,6-dioxopurin-3-yl)acetamide;2-(1,7,8-trimethyl-2,6-dioxopurin-3-yl)acetonitrile
SMILESCc1nc2c(c(=O)n(C)c(=O)n2CC#N)n1C.Cc1nc2c(c(=O)n(C)c(=O)n2CC(N)=O)n1C
InChIInChI=1S/C10H13N5O3.C10H11N5O2/c1-5-12-8-7(13(5)2)9(17)14(3)10(18)15(8)4-6(11)16;1-6-12-8-7(13(6)2)9(16)14(3)10(17)15(8)5-4-11/h4H2,1-3H3,(H2,11,16);5H2,1-3H3
InChIKeyHQMKYYSRJGZIDT-UHFFFAOYSA-N
MW484.48 g/mol
LogP-2.51
Rot. Bonds3

About 2-(1,7,8-trimethyl-2,6-dioxopurin-3-yl)acetamide;2-(1,7,8-trimethyl-2,6-dioxopurin-3-yl)acetonitrile

2-(1,7,8-trimethyl-2,6-dioxopurin-3-yl)acetamide;2-(1,7,8-trimethyl-2,6-dioxopurin-3-yl)acetonitrile (PubChem CID 158557686) has the molecular formula C20H24N10O5 and a molecular weight of 484.48 g/mol. Its IUPAC name is 2-(1,7,8-trimethyl-2,6-dioxopurin-3-yl)acetamide;2-(1,7,8-trimethyl-2,6-dioxopurin-3-yl)acetonitrile.

Molecular Properties

Compound Name2-(1,7,8-trimethyl-2,6-dioxopurin-3-yl)acetamide;2-(1,7,8-trimethyl-2,6-dioxopurin-3-yl)acetonitrile
PubChem CID158557686
Molecular FormulaC20H24N10O5
Molecular Weight484.48 g/mol
Exact Mass484.19
IUPAC Name2-(1,7,8-trimethyl-2,6-dioxopurin-3-yl)acetamide;2-(1,7,8-trimethyl-2,6-dioxopurin-3-yl)acetonitrile
SMILESCc1nc2c(c(=O)n(C)c(=O)n2CC#N)n1C.Cc1nc2c(c(=O)n(C)c(=O)n2CC(N)=O)n1C
InChIInChI=1S/C10H13N5O3.C10H11N5O2/c1-5-12-8-7(13(5)2)9(17)14(3)10(18)15(8)4-6(11)16;1-6-12-8-7(13(6)2)9(16)14(3)10(17)15(8)5-4-11/h4H2,1-3H3,(H2,11,16);5H2,1-3H3
InChIKeyHQMKYYSRJGZIDT-UHFFFAOYSA-N
XLogP-2.51
TPSA190.52 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.48
LogP ≤ 5-2.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

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Related Compounds

3-ethyl-1,7,8-trimethylpurine-2,6-dione
CID 59939546
2-(3,8-dimethyl-2,6-dioxo-7-propylpurin-1-yl)acetonitrile
CID 51058625
3-(methoxymethylsulfonylmethyl)-1,7,8-trimethylpurine-2,6-dione
CID 59939552
1-(3-aminopropyl)-7,8-dimethyl-3-(2-methylpropyl)purine-2,6-dione
CID 82466407
1-(1-aminopropan-2-yl)-7,8-dimethyl-3-propylpurine-2,6-dione
CID 82466284
1,3-bis(cyclopropylmethyl)-7,8-dimethylpurine-2,6-dione
CID 59057360
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide
CID 47096637
2-(7-but-2-ynyl-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl)acetonitrile
CID 22029556
7-(4-aminobutyl)-3-(2-methoxyethyl)-1,8-dimethylpurine-2,6-dione
CID 82465968
2-[8-(azepan-1-yl)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetamide
CID 16805311
1-(1-aminopropan-2-yl)-3-ethyl-7,8-dimethylpurine-2,6-dione
CID 82466218
2-[8-(benzylamino)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetamide
CID 699817

Frequently Asked Questions

What is the IUPAC name of 2-(1,7,8-trimethyl-2,6-dioxopurin-3-yl)acetamide;2-(1,7,8-trimethyl-2,6-dioxopurin-3-yl)acetonitrile?
The IUPAC name of 2-(1,7,8-trimethyl-2,6-dioxopurin-3-yl)acetamide;2-(1,7,8-trimethyl-2,6-dioxopurin-3-yl)acetonitrile (CID 158557686) is 2-(1,7,8-trimethyl-2,6-dioxopurin-3-yl)acetamide;2-(1,7,8-trimethyl-2,6-dioxopurin-3-yl)acetonitrile.
What is the SMILES notation for 2-(1,7,8-trimethyl-2,6-dioxopurin-3-yl)acetamide;2-(1,7,8-trimethyl-2,6-dioxopurin-3-yl)acetonitrile?
The canonical SMILES for 2-(1,7,8-trimethyl-2,6-dioxopurin-3-yl)acetamide;2-(1,7,8-trimethyl-2,6-dioxopurin-3-yl)acetonitrile is Cc1nc2c(c(=O)n(C)c(=O)n2CC#N)n1C.Cc1nc2c(c(=O)n(C)c(=O)n2CC(N)=O)n1C.
What is the InChIKey of 2-(1,7,8-trimethyl-2,6-dioxopurin-3-yl)acetamide;2-(1,7,8-trimethyl-2,6-dioxopurin-3-yl)acetonitrile?
The InChIKey is HQMKYYSRJGZIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O3.C10H11N5O2/c1-5-12-8-7(13(5)2)9(17)14(3)10(18)15(8)4-6(11)16;1-6-12-8-7(13(6)2)9(16)14(3)10(17)15(8)5-4-11/h4H2,1-3H3,(H2,11,16);5H2,1-3H3.
What are the key properties of 2-(1,7,8-trimethyl-2,6-dioxopurin-3-yl)acetamide;2-(1,7,8-trimethyl-2,6-dioxopurin-3-yl)acetonitrile?
2-(1,7,8-trimethyl-2,6-dioxopurin-3-yl)acetamide;2-(1,7,8-trimethyl-2,6-dioxopurin-3-yl)acetonitrile has a molecular weight of 484.48 g/mol, XLogP of -2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,7,8-trimethyl-2,6-dioxopurin-3-yl)acetamide;2-(1,7,8-trimethyl-2,6-dioxopurin-3-yl)acetonitrile is sourced from PubChem (CID 158557686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).