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

C8H10N4O4 — CID 73257363

IUPAC2-(3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)acetic acid
SMILESCN1C(=O)NC(=O)C2C1N=CN2CC(=O)O
InChIInChI=1S/C8H10N4O4/c1-11-6-5(7(15)10-8(11)16)12(3-9-6)2-4(13)14/h3,5-6H,2H2,1H3,(H,13,14)(H,10,15,16)
InChIKeyYILQAHWQOJVSTL-UHFFFAOYSA-N
MW226.19 g/mol
LogP-1.71
Rot. Bonds2

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

2-(3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)acetic acid (PubChem CID 73257363) has the molecular formula C8H10N4O4 and a molecular weight of 226.19 g/mol. Its IUPAC name is 2-(3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)acetic acid.

Molecular Properties

Compound Name2-(3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)acetic acid
PubChem CID73257363
Molecular FormulaC8H10N4O4
Molecular Weight226.19 g/mol
Exact Mass226.07
IUPAC Name2-(3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)acetic acid
SMILESCN1C(=O)NC(=O)C2C1N=CN2CC(=O)O
InChIInChI=1S/C8H10N4O4/c1-11-6-5(7(15)10-8(11)16)12(3-9-6)2-4(13)14/h3,5-6H,2H2,1H3,(H,13,14)(H,10,15,16)
InChIKeyYILQAHWQOJVSTL-UHFFFAOYSA-N
XLogP-1.71
TPSA102.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.19
LogP ≤ 5-1.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-butyl-3-propyl-5,7-dihydro-4H-purine-2,6-dione
CID 44339609
2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)acetic Acid
CID 121179
3-ethyl-5,7-dihydro-4H-purine-2,6-dione
CID 15346966
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
7-ethyl-4,5-dihydro-3H-purine-2,6-dione
CID 76056259
(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

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)acetic acid?
The IUPAC name of 2-(3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)acetic acid (CID 73257363) is 2-(3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)acetic acid.
What is the SMILES notation for 2-(3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)acetic acid?
The canonical SMILES for 2-(3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)acetic acid is CN1C(=O)NC(=O)C2C1N=CN2CC(=O)O.
What is the InChIKey of 2-(3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)acetic acid?
The InChIKey is YILQAHWQOJVSTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4O4/c1-11-6-5(7(15)10-8(11)16)12(3-9-6)2-4(13)14/h3,5-6H,2H2,1H3,(H,13,14)(H,10,15,16).
What are the key properties of 2-(3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)acetic acid?
2-(3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)acetic acid has a molecular weight of 226.19 g/mol, XLogP of -1.71, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)acetic acid is sourced from PubChem (CID 73257363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).