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

C13H20N5O4+ — CID 73327784

IUPAC2-[1,3-dimethyl-8-(2-methylpropylamino)-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid
SMILESCC(C)CNC1=[N+](CC(=O)O)C2C(=O)N(C)C(=O)N(C)C2=N1
InChIInChI=1S/C13H19N5O4/c1-7(2)5-14-12-15-10-9(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
InChIKeyJDVBRHCHVANWES-UHFFFAOYSA-O
MW310.33 g/mol
LogP-1.01
Rot. Bonds4

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

2-[1,3-dimethyl-8-(2-methylpropylamino)-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid (PubChem CID 73327784) has the molecular formula C13H20N5O4+ and a molecular weight of 310.33 g/mol. Its IUPAC name is 2-[1,3-dimethyl-8-(2-methylpropylamino)-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid.

Molecular Properties

Compound Name2-[1,3-dimethyl-8-(2-methylpropylamino)-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid
PubChem CID73327784
Molecular FormulaC13H20N5O4+
Molecular Weight310.33 g/mol
Exact Mass310.15
IUPAC Name2-[1,3-dimethyl-8-(2-methylpropylamino)-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid
SMILESCC(C)CNC1=[N+](CC(=O)O)C2C(=O)N(C)C(=O)N(C)C2=N1
InChIInChI=1S/C13H19N5O4/c1-7(2)5-14-12-15-10-9(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
InChIKeyJDVBRHCHVANWES-UHFFFAOYSA-O
XLogP-1.01
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 ≤ 5-1.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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
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
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
8-methyl-1,3-bis(2-methylpropyl)-5,7-dihydro-4H-purine-2,6-dione
CID 9882161
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
8-Ethyl-3-methyl-7-propyl-4,5-dihydropurine-2,6-dione
CID 72738040

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-dimethyl-8-(2-methylpropylamino)-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid?
The IUPAC name of 2-[1,3-dimethyl-8-(2-methylpropylamino)-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid (CID 73327784) is 2-[1,3-dimethyl-8-(2-methylpropylamino)-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid.
What is the SMILES notation for 2-[1,3-dimethyl-8-(2-methylpropylamino)-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid?
The canonical SMILES for 2-[1,3-dimethyl-8-(2-methylpropylamino)-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid is CC(C)CNC1=[N+](CC(=O)O)C2C(=O)N(C)C(=O)N(C)C2=N1.
What is the InChIKey of 2-[1,3-dimethyl-8-(2-methylpropylamino)-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid?
The InChIKey is JDVBRHCHVANWES-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H19N5O4/c1-7(2)5-14-12-15-10-9(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-[1,3-dimethyl-8-(2-methylpropylamino)-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid?
2-[1,3-dimethyl-8-(2-methylpropylamino)-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid has a molecular weight of 310.33 g/mol, XLogP of -1.01, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-dimethyl-8-(2-methylpropylamino)-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid is sourced from PubChem (CID 73327784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).