8-amino-1,3,7-trimethyl-5H-purin-7-ium-2,6-dione

C8H12N5O2+ — CID 78169388

IUPAC8-amino-1,3,7-trimethyl-5H-purin-7-ium-2,6-dione
SMILESCN1C(=O)C2C(=NC(N)=[N+]2C)N(C)C1=O
InChIInChI=1S/C8H11N5O2/c1-11-4-5(10-7(11)9)12(2)8(15)13(3)6(4)14/h4,9H,1-3H3/p+1
InChIKeyKEWDFESGLRDGPT-UHFFFAOYSA-O
MW210.22 g/mol
LogP-1.75
Rot. Bonds

About 8-amino-1,3,7-trimethyl-5H-purin-7-ium-2,6-dione

8-amino-1,3,7-trimethyl-5H-purin-7-ium-2,6-dione (PubChem CID 78169388) has the molecular formula C8H12N5O2+ and a molecular weight of 210.22 g/mol. Its IUPAC name is 8-amino-1,3,7-trimethyl-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name8-amino-1,3,7-trimethyl-5H-purin-7-ium-2,6-dione
PubChem CID78169388
Molecular FormulaC8H12N5O2+
Molecular Weight210.22 g/mol
Exact Mass210.10
IUPAC Name8-amino-1,3,7-trimethyl-5H-purin-7-ium-2,6-dione
SMILESCN1C(=O)C2C(=NC(N)=[N+]2C)N(C)C1=O
InChIInChI=1S/C8H11N5O2/c1-11-4-5(10-7(11)9)12(2)8(15)13(3)6(4)14/h4,9H,1-3H3/p+1
InChIKeyKEWDFESGLRDGPT-UHFFFAOYSA-O
XLogP-1.75
TPSA82.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.22
LogP ≤ 5-1.75
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

1,3,7-trimethyl-2,6-dioxo-5H-purin-7-ium-8-carbonitrile
CID 78176083
1,3,7-trimethyl-8-phenoxy-5H-purin-7-ium-2,6-dione
CID 78172743
1,3,7-trimethyl-5H-purin-7-ium-2,6-dione
CID 71304169
8-bromo-1,3-dimethyl-7-propyl-5H-purin-7-ium-2,6-dione
CID 78203575
7-(2,3-dihydroxypropyl)-8-hydrazinyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 78227579
8-bromo-7-(2-hydroxyethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 85289440
N,N-diethyl-4-[3-(1,3,7-trimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)propyl]piperazine-1-carboxamide
CID 78171752
4,6-dimethyl-10-thia-4,6,8-triaza-1-azoniatetracyclo[7.6.0.02,7.011,15]pentadeca-1(9),7,11(15),12-tetraene-3,5,14-trione
CID 75609195
6-ethyl-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73326730
1,3-dimethyl-7-(2-methylpropyl)-8-(3-propan-2-yloxypropylamino)-5H-purin-7-ium-2,6-dione
CID 73327311
6-(4-fluorophenyl)-2,4-dimethyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78373265
N,N-diethyl-4-[3-(1,3,7-trimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)propyl]piperazine-1-carboxamide;hydrochloride
CID 78171751

Frequently Asked Questions

What is the IUPAC name of 8-amino-1,3,7-trimethyl-5H-purin-7-ium-2,6-dione?
The IUPAC name of 8-amino-1,3,7-trimethyl-5H-purin-7-ium-2,6-dione (CID 78169388) is 8-amino-1,3,7-trimethyl-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 8-amino-1,3,7-trimethyl-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 8-amino-1,3,7-trimethyl-5H-purin-7-ium-2,6-dione is CN1C(=O)C2C(=NC(N)=[N+]2C)N(C)C1=O.
What is the InChIKey of 8-amino-1,3,7-trimethyl-5H-purin-7-ium-2,6-dione?
The InChIKey is KEWDFESGLRDGPT-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H11N5O2/c1-11-4-5(10-7(11)9)12(2)8(15)13(3)6(4)14/h4,9H,1-3H3/p+1.
What are the key properties of 8-amino-1,3,7-trimethyl-5H-purin-7-ium-2,6-dione?
8-amino-1,3,7-trimethyl-5H-purin-7-ium-2,6-dione has a molecular weight of 210.22 g/mol, XLogP of -1.75, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-1,3,7-trimethyl-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 78169388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).