2-(4-methoxy-3,7-dimethyl-2,6-dioxo-5H-purin-1-yl)acetic acid

C10H14N4O5 — CID 153407590

IUPAC2-(4-methoxy-3,7-dimethyl-2,6-dioxo-5H-purin-1-yl)acetic acid
SMILESCOC12N=CN(C)C1C(=O)N(CC(=O)O)C(=O)N2C
InChIInChI=1S/C10H14N4O5/c1-12-5-11-10(19-3)7(12)8(17)14(4-6(15)16)9(18)13(10)2/h5,7H,4H2,1-3H3,(H,15,16)
InChIKeyQVDJDZWQEMMQME-UHFFFAOYSA-N
MW270.25 g/mol
LogP-1.39
Rot. Bonds3

About 2-(4-methoxy-3,7-dimethyl-2,6-dioxo-5H-purin-1-yl)acetic acid

2-(4-methoxy-3,7-dimethyl-2,6-dioxo-5H-purin-1-yl)acetic acid (PubChem CID 153407590) has the molecular formula C10H14N4O5 and a molecular weight of 270.25 g/mol. Its IUPAC name is 2-(4-methoxy-3,7-dimethyl-2,6-dioxo-5H-purin-1-yl)acetic acid.

Molecular Properties

Compound Name2-(4-methoxy-3,7-dimethyl-2,6-dioxo-5H-purin-1-yl)acetic acid
PubChem CID153407590
Molecular FormulaC10H14N4O5
Molecular Weight270.25 g/mol
Exact Mass270.10
IUPAC Name2-(4-methoxy-3,7-dimethyl-2,6-dioxo-5H-purin-1-yl)acetic acid
SMILESCOC12N=CN(C)C1C(=O)N(CC(=O)O)C(=O)N2C
InChIInChI=1S/C10H14N4O5/c1-12-5-11-10(19-3)7(12)8(17)14(4-6(15)16)9(18)13(10)2/h5,7H,4H2,1-3H3,(H,15,16)
InChIKeyQVDJDZWQEMMQME-UHFFFAOYSA-N
XLogP-1.39
TPSA102.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 5-1.39
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
(2S)-2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)propanoic acid
CID 118471783
(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
1,3,7-trimethyl-2,6-dioxo-4H-purine-5-carboxylic acid
CID 142653101
2-(3,4,7-trimethyl-2,6-dioxo-5H-purin-1-yl)acetic acid
CID 155600045
7-(2-Hydroxyethyl)-1,3-dimethyl-4,5-dihydropurine-2,6-dione
CID 44483264
Methyl 2-[8-(dimethylamino)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetate
CID 45053491
Theophyllineacetic acid;Theophylline-7-acetic acid
CID 71304748

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-3,7-dimethyl-2,6-dioxo-5H-purin-1-yl)acetic acid?
The IUPAC name of 2-(4-methoxy-3,7-dimethyl-2,6-dioxo-5H-purin-1-yl)acetic acid (CID 153407590) is 2-(4-methoxy-3,7-dimethyl-2,6-dioxo-5H-purin-1-yl)acetic acid.
What is the SMILES notation for 2-(4-methoxy-3,7-dimethyl-2,6-dioxo-5H-purin-1-yl)acetic acid?
The canonical SMILES for 2-(4-methoxy-3,7-dimethyl-2,6-dioxo-5H-purin-1-yl)acetic acid is COC12N=CN(C)C1C(=O)N(CC(=O)O)C(=O)N2C.
What is the InChIKey of 2-(4-methoxy-3,7-dimethyl-2,6-dioxo-5H-purin-1-yl)acetic acid?
The InChIKey is QVDJDZWQEMMQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O5/c1-12-5-11-10(19-3)7(12)8(17)14(4-6(15)16)9(18)13(10)2/h5,7H,4H2,1-3H3,(H,15,16).
What are the key properties of 2-(4-methoxy-3,7-dimethyl-2,6-dioxo-5H-purin-1-yl)acetic acid?
2-(4-methoxy-3,7-dimethyl-2,6-dioxo-5H-purin-1-yl)acetic acid has a molecular weight of 270.25 g/mol, XLogP of -1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-3,7-dimethyl-2,6-dioxo-5H-purin-1-yl)acetic acid is sourced from PubChem (CID 153407590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).