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

C9H11N4O4+ — CID 71304748

IUPAC2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetic acid
SMILESCN1C(=O)C2C(=NC=[N+]2CC(=O)O)N(C)C1=O
InChIInChI=1S/C9H10N4O4/c1-11-7-6(8(16)12(2)9(11)17)13(4-10-7)3-5(14)15/h4,6H,3H2,1-2H3/p+1
InChIKeyAXXXKDAFWZFXKF-UHFFFAOYSA-O
MW239.21 g/mol
LogP-1.58
Rot. Bonds2

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

2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetic acid (PubChem CID 71304748) has the molecular formula C9H11N4O4+ and a molecular weight of 239.21 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetic acid.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetic acid
PubChem CID71304748
Molecular FormulaC9H11N4O4+
Molecular Weight239.21 g/mol
Exact Mass239.08
IUPAC Name2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetic acid
SMILESCN1C(=O)C2C(=NC=[N+]2CC(=O)O)N(C)C1=O
InChIInChI=1S/C9H10N4O4/c1-11-7-6(8(16)12(2)9(11)17)13(4-10-7)3-5(14)15/h4,6H,3H2,1-2H3/p+1
InChIKeyAXXXKDAFWZFXKF-UHFFFAOYSA-O
XLogP-1.58
TPSA93.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.21
LogP ≤ 5-1.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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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
(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-(1,3-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
2-(4-methoxy-3,7-dimethyl-2,6-dioxo-5H-purin-1-yl)acetic acid
CID 153407590
2-(3,4,7-trimethyl-2,6-dioxo-5H-purin-1-yl)acetic acid
CID 155600045
2-[(4-Imino-2,6-dioxo-1-propyl-1,3-diazinan-5-yl)amino]acetic acid
CID 173481601
1,3,9-trimethyl-5H-purin-9-ium-2,6-dione
CID 71302017
1,3,7,8-tetramethyl-5H-purin-7-ium-2,6-dione
CID 71304102
1,3,7-trimethyl-5H-purin-7-ium-2,6-dione
CID 71304169

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetic acid?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetic acid (CID 71304748) is 2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetic acid.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetic acid?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetic acid is CN1C(=O)C2C(=NC=[N+]2CC(=O)O)N(C)C1=O.
What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetic acid?
The InChIKey is AXXXKDAFWZFXKF-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H10N4O4/c1-11-7-6(8(16)12(2)9(11)17)13(4-10-7)3-5(14)15/h4,6H,3H2,1-2H3/p+1.
What are the key properties of 2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetic acid?
2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetic acid has a molecular weight of 239.21 g/mol, XLogP of -1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetic acid is sourced from PubChem (CID 71304748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).