8-(azepan-1-ium-1-ylidene)-7-(2-hydroxypropyl)-1,3-dimethyl-5H-purine-2,6-dione

C16H26N5O3+ — CID 78413902

IUPAC8-(azepan-1-ium-1-ylidene)-7-(2-hydroxypropyl)-1,3-dimethyl-5H-purine-2,6-dione
SMILESCC(O)CN1C(=[N+]2CCCCCC2)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C16H26N5O3/c1-11(22)10-21-12-13(18(2)16(24)19(3)14(12)23)17-15(21)20-8-6-4-5-7-9-20/h11-12,22H,4-10H2,1-3H3/q+1
InChIKeyKGKSMMIBXRAHDT-UHFFFAOYSA-N
MW336.42 g/mol
LogP-0.08
Rot. Bonds2

About 8-(azepan-1-ium-1-ylidene)-7-(2-hydroxypropyl)-1,3-dimethyl-5H-purine-2,6-dione

8-(azepan-1-ium-1-ylidene)-7-(2-hydroxypropyl)-1,3-dimethyl-5H-purine-2,6-dione (PubChem CID 78413902) has the molecular formula C16H26N5O3+ and a molecular weight of 336.42 g/mol. Its IUPAC name is 8-(azepan-1-ium-1-ylidene)-7-(2-hydroxypropyl)-1,3-dimethyl-5H-purine-2,6-dione.

Molecular Properties

Compound Name8-(azepan-1-ium-1-ylidene)-7-(2-hydroxypropyl)-1,3-dimethyl-5H-purine-2,6-dione
PubChem CID78413902
Molecular FormulaC16H26N5O3+
Molecular Weight336.42 g/mol
Exact Mass336.20
IUPAC Name8-(azepan-1-ium-1-ylidene)-7-(2-hydroxypropyl)-1,3-dimethyl-5H-purine-2,6-dione
SMILESCC(O)CN1C(=[N+]2CCCCCC2)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C16H26N5O3/c1-11(22)10-21-12-13(18(2)16(24)19(3)14(12)23)17-15(21)20-8-6-4-5-7-9-20/h11-12,22H,4-10H2,1-3H3/q+1
InChIKeyKGKSMMIBXRAHDT-UHFFFAOYSA-N
XLogP-0.08
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 73185868
7-hexyl-8-(2-hydroxyethylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 73276796
Methylcoffanolamin; Methylcoffanolamine; Rhinoptil
CID 73414693
1,3-diethyl-8-(hydroxymethyl)-7-methyl-5H-purin-7-ium-2,6-dione
CID 74003468
7-[3-(diethylamino)-2-hydroxypropyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 74472133
8-(azepan-1-ium-1-ylidene)-7-(2-hydroxy-3-propan-2-yloxypropyl)-1,3-dimethyl-5H-purine-2,6-dione
CID 74688309
7-(2-hydroxy-3-piperidin-1-ylpropyl)-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione;hydrochloride
CID 75608942
7-(2-hydroxy-3-piperidin-1-ylpropyl)-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 75608943
7-[3-(diethylamino)-2-hydroxypropyl]-8-(hydroxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 75608947
7-[3-(cyclohexylamino)-2-hydroxypropyl]-8-(hydroxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 75608978
8-butyl-7-(2-hydroxyethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 75608996
1-(2-hydroxybutyl)-3,7-dimethyl-5H-purin-7-ium-2,6-dione
CID 75609017

Frequently Asked Questions

What is the IUPAC name of 8-(azepan-1-ium-1-ylidene)-7-(2-hydroxypropyl)-1,3-dimethyl-5H-purine-2,6-dione?
The IUPAC name of 8-(azepan-1-ium-1-ylidene)-7-(2-hydroxypropyl)-1,3-dimethyl-5H-purine-2,6-dione (CID 78413902) is 8-(azepan-1-ium-1-ylidene)-7-(2-hydroxypropyl)-1,3-dimethyl-5H-purine-2,6-dione.
What is the SMILES notation for 8-(azepan-1-ium-1-ylidene)-7-(2-hydroxypropyl)-1,3-dimethyl-5H-purine-2,6-dione?
The canonical SMILES for 8-(azepan-1-ium-1-ylidene)-7-(2-hydroxypropyl)-1,3-dimethyl-5H-purine-2,6-dione is CC(O)CN1C(=[N+]2CCCCCC2)N=C2C1C(=O)N(C)C(=O)N2C.
What is the InChIKey of 8-(azepan-1-ium-1-ylidene)-7-(2-hydroxypropyl)-1,3-dimethyl-5H-purine-2,6-dione?
The InChIKey is KGKSMMIBXRAHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N5O3/c1-11(22)10-21-12-13(18(2)16(24)19(3)14(12)23)17-15(21)20-8-6-4-5-7-9-20/h11-12,22H,4-10H2,1-3H3/q+1.
What are the key properties of 8-(azepan-1-ium-1-ylidene)-7-(2-hydroxypropyl)-1,3-dimethyl-5H-purine-2,6-dione?
8-(azepan-1-ium-1-ylidene)-7-(2-hydroxypropyl)-1,3-dimethyl-5H-purine-2,6-dione has a molecular weight of 336.42 g/mol, XLogP of -0.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(azepan-1-ium-1-ylidene)-7-(2-hydroxypropyl)-1,3-dimethyl-5H-purine-2,6-dione is sourced from PubChem (CID 78413902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).