(1,3-dimethyl-2,6-dioxopurin-8-ylidene)azanium

C7H8N5O2+ — CID 70789209

IUPAC(1,3-dimethyl-2,6-dioxopurin-8-ylidene)azanium
SMILESCn1c(=O)c2c(n(C)c1=O)=NC(=[NH2+])N=2
InChIInChI=1S/C7H7N5O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h8H,1-2H3/p+1
InChIKeyHBMWNEZZDWBMKE-UHFFFAOYSA-O
MW194.17 g/mol
LogP-4.55
Rot. Bonds

About (1,3-dimethyl-2,6-dioxopurin-8-ylidene)azanium

(1,3-dimethyl-2,6-dioxopurin-8-ylidene)azanium (PubChem CID 70789209) has the molecular formula C7H8N5O2+ and a molecular weight of 194.17 g/mol. Its IUPAC name is (1,3-dimethyl-2,6-dioxopurin-8-ylidene)azanium.

Molecular Properties

Compound Name(1,3-dimethyl-2,6-dioxopurin-8-ylidene)azanium
PubChem CID70789209
Molecular FormulaC7H8N5O2+
Molecular Weight194.17 g/mol
Exact Mass194.07
IUPAC Name(1,3-dimethyl-2,6-dioxopurin-8-ylidene)azanium
SMILESCn1c(=O)c2c(n(C)c1=O)=NC(=[NH2+])N=2
InChIInChI=1S/C7H7N5O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h8H,1-2H3/p+1
InChIKeyHBMWNEZZDWBMKE-UHFFFAOYSA-O
XLogP-4.55
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.17
LogP ≤ 5-4.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Xanthine, 1,3,8,8-tetramethyl-
CID 120343
3,8-Dihydro-1H-purine-2,6-dione
CID 68891898
Dimethylpropargylxanthine
CID 129675655
1,3-Dimethylpurine-2,6,8-trione
CID 14754220
Theophylline-8-thione
CID 78205811
Dimethylpropylxanthine
CID 129735825
9-Methyl-8-oxoguanine
CID 129846870
n1-Methyl-8-oxoguanine
CID 129850698
1H-Purine-2,6,8(3H)-trione,7,9-dihydro-3-methyl-
CID 10035199
5-Amino-1,3-dimethylpurine-2,6-dione
CID 18504546
9-Methylpurine-2,6,8-trione
CID 53249617
1,3,4,8-Tetramethylpurine-2,6-dione
CID 67505348

Frequently Asked Questions

What is the IUPAC name of (1,3-dimethyl-2,6-dioxopurin-8-ylidene)azanium?
The IUPAC name of (1,3-dimethyl-2,6-dioxopurin-8-ylidene)azanium (CID 70789209) is (1,3-dimethyl-2,6-dioxopurin-8-ylidene)azanium.
What is the SMILES notation for (1,3-dimethyl-2,6-dioxopurin-8-ylidene)azanium?
The canonical SMILES for (1,3-dimethyl-2,6-dioxopurin-8-ylidene)azanium is Cn1c(=O)c2c(n(C)c1=O)=NC(=[NH2+])N=2.
What is the InChIKey of (1,3-dimethyl-2,6-dioxopurin-8-ylidene)azanium?
The InChIKey is HBMWNEZZDWBMKE-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H7N5O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h8H,1-2H3/p+1.
What are the key properties of (1,3-dimethyl-2,6-dioxopurin-8-ylidene)azanium?
(1,3-dimethyl-2,6-dioxopurin-8-ylidene)azanium has a molecular weight of 194.17 g/mol, XLogP of -4.55, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dimethyl-2,6-dioxopurin-8-ylidene)azanium is sourced from PubChem (CID 70789209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).