(7,9-dimethyl-6-oxo-3,8-dihydropurin-3-ium-2-ylidene)azanium

C7H13N5O+2 — CID 170842929

IUPAC(7,9-dimethyl-6-oxo-3,8-dihydropurin-3-ium-2-ylidene)azanium
SMILESCN1CN(C)C2=C1[NH2+]C(=[NH2+])NC2=O
InChIInChI=1S/C7H11N5O/c1-11-3-12(2)5-4(11)6(13)10-7(8)9-5/h3H2,1-2H3,(H3,8,9,10,13)/p+2
InChIKeyKKQKBURHSNOSCZ-UHFFFAOYSA-P
MW183.21 g/mol
LogP-4.20
Rot. Bonds

About (7,9-dimethyl-6-oxo-3,8-dihydropurin-3-ium-2-ylidene)azanium

(7,9-dimethyl-6-oxo-3,8-dihydropurin-3-ium-2-ylidene)azanium (PubChem CID 170842929) has the molecular formula C7H13N5O+2 and a molecular weight of 183.21 g/mol. Its IUPAC name is (7,9-dimethyl-6-oxo-3,8-dihydropurin-3-ium-2-ylidene)azanium.

Molecular Properties

Compound Name(7,9-dimethyl-6-oxo-3,8-dihydropurin-3-ium-2-ylidene)azanium
PubChem CID170842929
Molecular FormulaC7H13N5O+2
Molecular Weight183.21 g/mol
Exact Mass183.11
IUPAC Name(7,9-dimethyl-6-oxo-3,8-dihydropurin-3-ium-2-ylidene)azanium
SMILESCN1CN(C)C2=C1[NH2+]C(=[NH2+])NC2=O
InChIInChI=1S/C7H11N5O/c1-11-3-12(2)5-4(11)6(13)10-7(8)9-5/h3H2,1-2H3,(H3,8,9,10,13)/p+2
InChIKeyKKQKBURHSNOSCZ-UHFFFAOYSA-P
XLogP-4.20
TPSA77.78 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 5-4.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-7,9-dimethyl-1,8-dihydropurine-1,3-diium-6-one
CID 135856425
7,9-dimethyl-1,8-dihydropurin-1-ium-6-one iodide
CID 71360270
1,3,4,6-tetramethyl-2,5-dihydroimidazo[4,5-d]imidazole
CID 102582139
5-iodo-1-methyl-1,3-diazinane-2,4-dione
CID 78200114
ethane;3-methyl-1,3-thiazolidin-2-one
CID 90778752
2-methyl-2,7-diazaspiro[3.5]nonan-3-one;hydrochloride
CID 135392414
(2E)-2-hydrazinylidene-1-methylimidazolidin-4-one
CID 136626142
1-methyl-5-methylidene-1,3-diazinane-2,4,6-trione
CID 58827624
3-amino-1-methyl-3,3a,4,7a-tetrahydro-2H-pyrrolo[2,3-c]pyridine-5,7-dione
CID 82407230
1,4,7-trimethyl-1,4,7-triazonane-2,5,8-trione
CID 71358039
4,5-dichloro-1,3-dimethyl-2H-imidazole
CID 21304542
1-methylaziridine-2,3-dione;hydrochloride
CID 172854973

Frequently Asked Questions

What is the IUPAC name of (7,9-dimethyl-6-oxo-3,8-dihydropurin-3-ium-2-ylidene)azanium?
The IUPAC name of (7,9-dimethyl-6-oxo-3,8-dihydropurin-3-ium-2-ylidene)azanium (CID 170842929) is (7,9-dimethyl-6-oxo-3,8-dihydropurin-3-ium-2-ylidene)azanium.
What is the SMILES notation for (7,9-dimethyl-6-oxo-3,8-dihydropurin-3-ium-2-ylidene)azanium?
The canonical SMILES for (7,9-dimethyl-6-oxo-3,8-dihydropurin-3-ium-2-ylidene)azanium is CN1CN(C)C2=C1[NH2+]C(=[NH2+])NC2=O.
What is the InChIKey of (7,9-dimethyl-6-oxo-3,8-dihydropurin-3-ium-2-ylidene)azanium?
The InChIKey is KKQKBURHSNOSCZ-UHFFFAOYSA-P. The full InChI is InChI=1S/C7H11N5O/c1-11-3-12(2)5-4(11)6(13)10-7(8)9-5/h3H2,1-2H3,(H3,8,9,10,13)/p+2.
What are the key properties of (7,9-dimethyl-6-oxo-3,8-dihydropurin-3-ium-2-ylidene)azanium?
(7,9-dimethyl-6-oxo-3,8-dihydropurin-3-ium-2-ylidene)azanium has a molecular weight of 183.21 g/mol, XLogP of -4.20, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7,9-dimethyl-6-oxo-3,8-dihydropurin-3-ium-2-ylidene)azanium is sourced from PubChem (CID 170842929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).