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

C9H10N4NaO4+ — CID 74085567

IUPACsodium 2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetate
SMILESCN1C(=O)C2C(=NC=[N+]2CC(=O)[O-])N(C)C1=O.[Na+]
InChIInChI=1S/C9H10N4O4.Na/c1-11-7-6(8(16)12(2)9(11)17)13(4-10-7)3-5(14)15;/h4,6H,3H2,1-2H3;/q;+1
InChIKeyJGZBPRBXRXTOAK-UHFFFAOYSA-N
MW261.19 g/mol
LogP-5.91
Rot. Bonds2

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

sodium 2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetate (PubChem CID 74085567) has the molecular formula C9H10N4NaO4+ and a molecular weight of 261.19 g/mol. Its IUPAC name is sodium 2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetate.

Molecular Properties

Compound Namesodium 2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetate
PubChem CID74085567
Molecular FormulaC9H10N4NaO4+
Molecular Weight261.19 g/mol
Exact Mass261.06
IUPAC Namesodium 2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetate
SMILESCN1C(=O)C2C(=NC=[N+]2CC(=O)[O-])N(C)C1=O.[Na+]
InChIInChI=1S/C9H10N4O4.Na/c1-11-7-6(8(16)12(2)9(11)17)13(4-10-7)3-5(14)15;/h4,6H,3H2,1-2H3;/q;+1
InChIKeyJGZBPRBXRXTOAK-UHFFFAOYSA-N
XLogP-5.91
TPSA96.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.19
LogP ≤ 5-5.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-5H-purin-7-ium-7-yl]acetamide
CID 139269499
2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)acetic Acid
CID 121179
1,3-dimethyl-5H-purine-2,6-dione
CID 73684867
(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-(1,3-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-(3,4,7-trimethyl-2,6-dioxo-5H-purin-1-yl)acetic acid
CID 155600045
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
Theophyllineacetic acid;Theophylline-7-acetic acid
CID 71304748

Frequently Asked Questions

What is the IUPAC name of sodium 2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetate?
The IUPAC name of sodium 2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetate (CID 74085567) is sodium 2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetate.
What is the SMILES notation for sodium 2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetate?
The canonical SMILES for sodium 2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetate is CN1C(=O)C2C(=NC=[N+]2CC(=O)[O-])N(C)C1=O.[Na+].
What is the InChIKey of sodium 2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetate?
The InChIKey is JGZBPRBXRXTOAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O4.Na/c1-11-7-6(8(16)12(2)9(11)17)13(4-10-7)3-5(14)15;/h4,6H,3H2,1-2H3;/q;+1.
What are the key properties of sodium 2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetate?
sodium 2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetate has a molecular weight of 261.19 g/mol, XLogP of -5.91, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetate is sourced from PubChem (CID 74085567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).