methyl 2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)acetate

C11H14N4O4 — CID 14261748

IUPACmethyl 2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)acetate
SMILESCOC(=O)Cc1nc2c(c(=O)n(C)c(=O)n2C)n1C
InChIInChI=1S/C11H14N4O4/c1-13-6(5-7(16)19-4)12-9-8(13)10(17)15(3)11(18)14(9)2/h5H2,1-4H3
InChIKeySMMMGPKFJZPIRP-UHFFFAOYSA-N
MW266.26 g/mol
LogP-1.31
Rot. Bonds2

About methyl 2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)acetate

methyl 2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)acetate (PubChem CID 14261748) has the molecular formula C11H14N4O4 and a molecular weight of 266.26 g/mol. Its IUPAC name is methyl 2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)acetate
PubChem CID14261748
Molecular FormulaC11H14N4O4
Molecular Weight266.26 g/mol
Exact Mass266.10
IUPAC Namemethyl 2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)acetate
SMILESCOC(=O)Cc1nc2c(c(=O)n(C)c(=O)n2C)n1C
InChIInChI=1S/C11H14N4O4/c1-13-6(5-7(16)19-4)12-9-8(13)10(17)15(3)11(18)14(9)2/h5H2,1-4H3
InChIKeySMMMGPKFJZPIRP-UHFFFAOYSA-N
XLogP-1.31
TPSA88.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.26
LogP ≤ 5-1.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 2-[(1,3,7-trimethyl-2,6-dioxopurin-8-yl)methyl]prop-2-enoate
CID 58526534
1,3,7-trimethyl-8-(methylaminomethyl)purine-2,6-dione
CID 82463865
methyl 2-(2,4,7-trimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)acetate
CID 6463161
1,3,7-trimethyl-8-propanoylpurine-2,6-dione
CID 15928599
8-[(3,4-dihydroxyphenyl)methyl]-1,3,7-trimethylpurine-2,6-dione
CID 70429632
8-[(4-chlorophenoxy)methyl]-1,3,7-trimethylpurine-2,6-dione
CID 70693293
calcium;hydride;1,3,7-trimethyl-2,6-dioxopurine-8-carboxylic acid
CID 173389056
8-butanoyl-1,3,7-trimethylpurine-2,6-dione
CID 15928600
(1,3,7-trimethyl-2,6-dioxopurin-8-yl)-λ2-plumbane
CID 173012606
2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 567556
8-[[(2R)-3-(diethylamino)-2-hydroxypropoxy]methyl]-1,3,7-trimethylpurine-2,6-dione
CID 6995666
methyl (2S)-2-(2,4,7,8-tetramethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)propanoate
CID 7214094

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)acetate?
The IUPAC name of methyl 2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)acetate (CID 14261748) is methyl 2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)acetate.
What is the SMILES notation for methyl 2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)acetate?
The canonical SMILES for methyl 2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)acetate is COC(=O)Cc1nc2c(c(=O)n(C)c(=O)n2C)n1C.
What is the InChIKey of methyl 2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)acetate?
The InChIKey is SMMMGPKFJZPIRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O4/c1-13-6(5-7(16)19-4)12-9-8(13)10(17)15(3)11(18)14(9)2/h5H2,1-4H3.
What are the key properties of methyl 2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)acetate?
methyl 2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)acetate has a molecular weight of 266.26 g/mol, XLogP of -1.31, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)acetate is sourced from PubChem (CID 14261748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).