2-(8-chloro-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetic acid

C9H10ClN4O4+ — CID 76844562

IUPAC2-(8-chloro-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetic acid
SMILESCN1C(=O)C2C(=NC(Cl)=[N+]2CC(=O)O)N(C)C1=O
InChIInChI=1S/C9H9ClN4O4/c1-12-6-5(7(17)13(2)9(12)18)14(3-4(15)16)8(10)11-6/h5H,3H2,1-2H3/p+1
InChIKeyCEEKHZQQZPMEMO-UHFFFAOYSA-O
MW273.66 g/mol
LogP-1.02
Rot. Bonds2

About 2-(8-chloro-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetic acid

2-(8-chloro-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetic acid (PubChem CID 76844562) has the molecular formula C9H10ClN4O4+ and a molecular weight of 273.66 g/mol. Its IUPAC name is 2-(8-chloro-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetic acid.

Molecular Properties

Compound Name2-(8-chloro-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetic acid
PubChem CID76844562
Molecular FormulaC9H10ClN4O4+
Molecular Weight273.66 g/mol
Exact Mass273.04
IUPAC Name2-(8-chloro-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetic acid
SMILESCN1C(=O)C2C(=NC(Cl)=[N+]2CC(=O)O)N(C)C1=O
InChIInChI=1S/C9H9ClN4O4/c1-12-6-5(7(17)13(2)9(12)18)14(3-4(15)16)8(10)11-6/h5H,3H2,1-2H3/p+1
InChIKeyCEEKHZQQZPMEMO-UHFFFAOYSA-O
XLogP-1.02
TPSA93.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.66
LogP ≤ 5-1.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'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
(2R)-2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)propanoic acid
CID 118471804
2-(3,4,7-trimethyl-2,6-dioxo-5H-purin-1-yl)acetic acid
CID 155600045
Theophyllineacetic acid;Theophylline-7-acetic acid
CID 71304748
7-(beta-Hydroxyethyl)theophylline
CID 73160569
3-(8-amino-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)propanoic acid
CID 73187981
2-[1,3-dimethyl-8-(2-methylpropylamino)-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid
CID 73327784
sodium 2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetate
CID 74085567
2-[8-[cyclohexyl(methyl)amino]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid
CID 74535073
4-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)butanoic acid
CID 74691330
2-(1,3-dimethyl-8-morpholin-4-ium-4-ylidene-2,6-dioxo-5H-purin-7-yl)acetic acid
CID 74776526

Frequently Asked Questions

What is the IUPAC name of 2-(8-chloro-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetic acid?
The IUPAC name of 2-(8-chloro-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetic acid (CID 76844562) is 2-(8-chloro-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetic acid.
What is the SMILES notation for 2-(8-chloro-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetic acid?
The canonical SMILES for 2-(8-chloro-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetic acid is CN1C(=O)C2C(=NC(Cl)=[N+]2CC(=O)O)N(C)C1=O.
What is the InChIKey of 2-(8-chloro-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetic acid?
The InChIKey is CEEKHZQQZPMEMO-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H9ClN4O4/c1-12-6-5(7(17)13(2)9(12)18)14(3-4(15)16)8(10)11-6/h5H,3H2,1-2H3/p+1.
What are the key properties of 2-(8-chloro-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetic acid?
2-(8-chloro-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetic acid has a molecular weight of 273.66 g/mol, XLogP of -1.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-chloro-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetic acid is sourced from PubChem (CID 76844562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).