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

C13H20N5O3+ — CID 78202904

IUPAC(1,3-dimethyl-2,6-dioxopurin-8-ylidene)-(3-propan-2-yloxypropyl)azanium
SMILESCC(C)OCCC/[NH+]=C1\N=c2c(=O)n(C)c(=O)n(C)c2=N1
InChIInChI=1S/C13H19N5O3/c1-8(2)21-7-5-6-14-12-15-9-10(16-12)17(3)13(20)18(4)11(9)19/h8H,5-7H2,1-4H3/p+1/b14-12+
InChIKeyFBRPRKURDINXCF-WYMLVPIESA-O
MW294.34 g/mol
LogP-3.41
Rot. Bonds5

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

(1,3-dimethyl-2,6-dioxopurin-8-ylidene)-(3-propan-2-yloxypropyl)azanium (PubChem CID 78202904) has the molecular formula C13H20N5O3+ and a molecular weight of 294.34 g/mol. Its IUPAC name is (1,3-dimethyl-2,6-dioxopurin-8-ylidene)-(3-propan-2-yloxypropyl)azanium.

Molecular Properties

Compound Name(1,3-dimethyl-2,6-dioxopurin-8-ylidene)-(3-propan-2-yloxypropyl)azanium
PubChem CID78202904
Molecular FormulaC13H20N5O3+
Molecular Weight294.34 g/mol
Exact Mass294.16
IUPAC Name(1,3-dimethyl-2,6-dioxopurin-8-ylidene)-(3-propan-2-yloxypropyl)azanium
SMILESCC(C)OCCC/[NH+]=C1\N=c2c(=O)n(C)c(=O)n(C)c2=N1
InChIInChI=1S/C13H19N5O3/c1-8(2)21-7-5-6-14-12-15-9-10(16-12)17(3)13(20)18(4)11(9)19/h8H,5-7H2,1-4H3/p+1/b14-12+
InChIKeyFBRPRKURDINXCF-WYMLVPIESA-O
XLogP-3.41
TPSA91.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 5-3.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1,3-Dimethyl-2,6-dioxopurin-8-ylidene)-(4-hydroxybutan-2-yl)azanium
CID 44510027
(1,3-Dimethyl-2,6-dioxopurin-8-ylidene)-(2-methylpropyl)azanium
CID 73328648
(1,3-Dimethyl-2,6-dioxopurin-8-ylidene)-(3-methoxypropyl)azanium
CID 74415293
(1,3-Dimethyl-2,6-dioxopurin-8-ylidene)-(2-hydroxyethyl)azanium
CID 78172246
(1,3-Dimethyl-2,6-dioxopurin-8-ylidene)-ethylazanium
CID 78175514
Butyl-(1,3-dimethyl-2,6-dioxopurin-8-ylidene)azanium
CID 78175516
(1,3-Dimethyl-2,6-dioxopurin-8-ylidene)-(3-morpholin-4-ylpropyl)azanium
CID 78248741
1,3-Dimethyl-8-(3-propan-2-yloxypropylimino)purine-2,6-dione
CID 167999076
8-(3-Methoxypropylimino)-1,3-dimethylpurine-2,6-dione
CID 168003112

Frequently Asked Questions

What is the IUPAC name of (1,3-dimethyl-2,6-dioxopurin-8-ylidene)-(3-propan-2-yloxypropyl)azanium?
The IUPAC name of (1,3-dimethyl-2,6-dioxopurin-8-ylidene)-(3-propan-2-yloxypropyl)azanium (CID 78202904) is (1,3-dimethyl-2,6-dioxopurin-8-ylidene)-(3-propan-2-yloxypropyl)azanium.
What is the SMILES notation for (1,3-dimethyl-2,6-dioxopurin-8-ylidene)-(3-propan-2-yloxypropyl)azanium?
The canonical SMILES for (1,3-dimethyl-2,6-dioxopurin-8-ylidene)-(3-propan-2-yloxypropyl)azanium is CC(C)OCCC/[NH+]=C1\N=c2c(=O)n(C)c(=O)n(C)c2=N1.
What is the InChIKey of (1,3-dimethyl-2,6-dioxopurin-8-ylidene)-(3-propan-2-yloxypropyl)azanium?
The InChIKey is FBRPRKURDINXCF-WYMLVPIESA-O. The full InChI is InChI=1S/C13H19N5O3/c1-8(2)21-7-5-6-14-12-15-9-10(16-12)17(3)13(20)18(4)11(9)19/h8H,5-7H2,1-4H3/p+1/b14-12+.
What are the key properties of (1,3-dimethyl-2,6-dioxopurin-8-ylidene)-(3-propan-2-yloxypropyl)azanium?
(1,3-dimethyl-2,6-dioxopurin-8-ylidene)-(3-propan-2-yloxypropyl)azanium has a molecular weight of 294.34 g/mol, XLogP of -3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dimethyl-2,6-dioxopurin-8-ylidene)-(3-propan-2-yloxypropyl)azanium is sourced from PubChem (CID 78202904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).