2-[8-(butan-2-ylamino)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid

C13H20N5O4+ — CID 77115485

IUPAC2-[8-(butan-2-ylamino)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid
SMILESCCC(C)NC1=[N+](CC(=O)O)C2C(=O)N(C)C(=O)N(C)C2=N1
InChIInChI=1S/C13H19N5O4/c1-5-7(2)14-12-15-10-9(18(12)6-8(19)20)11(21)17(4)13(22)16(10)3/h7,9H,5-6H2,1-4H3,(H,19,20)/p+1
InChIKeyZMSJWIQBOFYDON-UHFFFAOYSA-O
MW310.33 g/mol
LogP-0.87
Rot. Bonds4

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

2-[8-(butan-2-ylamino)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid (PubChem CID 77115485) has the molecular formula C13H20N5O4+ and a molecular weight of 310.33 g/mol. Its IUPAC name is 2-[8-(butan-2-ylamino)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid.

Molecular Properties

Compound Name2-[8-(butan-2-ylamino)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid
PubChem CID77115485
Molecular FormulaC13H20N5O4+
Molecular Weight310.33 g/mol
Exact Mass310.15
IUPAC Name2-[8-(butan-2-ylamino)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid
SMILESCCC(C)NC1=[N+](CC(=O)O)C2C(=O)N(C)C(=O)N(C)C2=N1
InChIInChI=1S/C13H19N5O4/c1-5-7(2)14-12-15-10-9(18(12)6-8(19)20)11(21)17(4)13(22)16(10)3/h7,9H,5-6H2,1-4H3,(H,19,20)/p+1
InChIKeyZMSJWIQBOFYDON-UHFFFAOYSA-O
XLogP-0.87
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 5-0.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[8-(butan-2-ylamino)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[3-methyl-1-[2-(methylamino)-2-oxoethyl]-2,6-dioxo-5H-purin-7-ium-7-yl]propanamide
CID 139269379
Fluoro 2-[(4-imino-2,6-dioxo-1-propyl-1,3-diazinan-5-yl)amino]acetate
CID 143895771
N-(4-acetylimino-1,3-dimethyl-2,6-dioxo-1,3-diazinan-5-yl)acetamide
CID 145918504
2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)acetic Acid
CID 121179
1,8-dimethyl-3-(2-methylpropyl)-5,7-dihydro-4H-purine-2,6-dione
CID 59525151
(2S)-2-(1-methyl-2,6-dioxo-4,5-dihydro-3H-purin-7-yl)propanoic acid
CID 118471787
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
3-butyl-8-ethyl-1-methyl-5,7-dihydro-4H-purine-2,6-dione
CID 132198786
2-[[1-[2-(Dimethylamino)ethyl]-4-imino-2,6-dioxo-1,3-diazinan-5-yl]amino]acetic acid
CID 173481596
2-[(4-Imino-1-methyl-2,6-dioxo-1,3-diazinan-5-yl)amino]acetic acid
CID 173481597
2-[(4-Imino-2,6-dioxo-1-propyl-1,3-diazinan-5-yl)amino]acetic acid
CID 173481601

Frequently Asked Questions

What is the IUPAC name of 2-[8-(butan-2-ylamino)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid?
The IUPAC name of 2-[8-(butan-2-ylamino)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid (CID 77115485) is 2-[8-(butan-2-ylamino)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid.
What is the SMILES notation for 2-[8-(butan-2-ylamino)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid?
The canonical SMILES for 2-[8-(butan-2-ylamino)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid is CCC(C)NC1=[N+](CC(=O)O)C2C(=O)N(C)C(=O)N(C)C2=N1.
What is the InChIKey of 2-[8-(butan-2-ylamino)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid?
The InChIKey is ZMSJWIQBOFYDON-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H19N5O4/c1-5-7(2)14-12-15-10-9(18(12)6-8(19)20)11(21)17(4)13(22)16(10)3/h7,9H,5-6H2,1-4H3,(H,19,20)/p+1.
What are the key properties of 2-[8-(butan-2-ylamino)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid?
2-[8-(butan-2-ylamino)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid has a molecular weight of 310.33 g/mol, XLogP of -0.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(butan-2-ylamino)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid is sourced from PubChem (CID 77115485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).