methyl 2-(3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)acetate

C9H12N4O4 — CID 167999631

IUPACmethyl 2-(3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)acetate
SMILESCOC(=O)CN1C=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C9H12N4O4/c1-12-7-6(8(15)11-9(12)16)13(4-10-7)3-5(14)17-2/h4,6-7H,3H2,1-2H3,(H,11,15,16)
InChIKeyAEKCEONICCYRDF-UHFFFAOYSA-N
MW240.22 g/mol
LogP-1.62
Rot. Bonds2

About methyl 2-(3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)acetate

methyl 2-(3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)acetate (PubChem CID 167999631) has the molecular formula C9H12N4O4 and a molecular weight of 240.22 g/mol. Its IUPAC name is methyl 2-(3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)acetate
PubChem CID167999631
Molecular FormulaC9H12N4O4
Molecular Weight240.22 g/mol
Exact Mass240.09
IUPAC Namemethyl 2-(3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)acetate
SMILESCOC(=O)CN1C=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C9H12N4O4/c1-12-7-6(8(15)11-9(12)16)13(4-10-7)3-5(14)17-2/h4,6-7H,3H2,1-2H3,(H,11,15,16)
InChIKeyAEKCEONICCYRDF-UHFFFAOYSA-N
XLogP-1.62
TPSA91.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 5-1.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)acetic Acid
CID 121179
3-propyl-5,7-dihydro-4H-purine-2,6-dione
CID 45272369
2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-methylacetamide
CID 59121523
2-(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)ethyl acetate
CID 59718483
(2S)-2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)propanoic acid
CID 118471783
(2S)-2-(1-methyl-2,6-dioxo-4,5-dihydro-3H-purin-7-yl)propanoic acid
CID 118471787
(2R)-2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)propanoic acid
CID 118471804
methyl (2S)-2-(1-methyl-2,6-dioxo-4,5-dihydro-3H-purin-7-yl)propanoate
CID 118471983
methyl 2-(1-methyl-2,6-dioxo-4,5-dihydro-3H-purin-7-yl)propanoate
CID 118471984
methyl (2S)-2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)propanoate
CID 118472145
Methyl 2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)propanoate
CID 118472146
Methyl 2-(11,12-dimethyl-7,14-dioxo-1,3,5,8,12-pentazatricyclo[6.5.1.02,6]tetradec-3-en-5-yl)acetate
CID 123980053

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)acetate?
The IUPAC name of methyl 2-(3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)acetate (CID 167999631) is methyl 2-(3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)acetate.
What is the SMILES notation for methyl 2-(3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)acetate?
The canonical SMILES for methyl 2-(3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)acetate is COC(=O)CN1C=NC2C1C(=O)NC(=O)N2C.
What is the InChIKey of methyl 2-(3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)acetate?
The InChIKey is AEKCEONICCYRDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O4/c1-12-7-6(8(15)11-9(12)16)13(4-10-7)3-5(14)17-2/h4,6-7H,3H2,1-2H3,(H,11,15,16).
What are the key properties of methyl 2-(3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)acetate?
methyl 2-(3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)acetate has a molecular weight of 240.22 g/mol, XLogP of -1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)acetate is sourced from PubChem (CID 167999631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).