2-(3,7-dimethyl-2,6-dioxopurin-1-yl)ethyl-(3-hydroxypropyl)azanium

C12H20N5O3+ — CID 4005230

IUPAC2-(3,7-dimethyl-2,6-dioxopurin-1-yl)ethyl-(3-hydroxypropyl)azanium
SMILESCn1cnc2c1c(=O)n(CC[NH2+]CCCO)c(=O)n2C
InChIInChI=1S/C12H19N5O3/c1-15-8-14-10-9(15)11(19)17(12(20)16(10)2)6-5-13-4-3-7-18/h8,13,18H,3-7H2,1-2H3/p+1
InChIKeyFUSQYYGEIKTQFC-UHFFFAOYSA-O
MW282.32 g/mol
LogP-2.62
Rot. Bonds6

About 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)ethyl-(3-hydroxypropyl)azanium

2-(3,7-dimethyl-2,6-dioxopurin-1-yl)ethyl-(3-hydroxypropyl)azanium (PubChem CID 4005230) has the molecular formula C12H20N5O3+ and a molecular weight of 282.32 g/mol. Its IUPAC name is 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)ethyl-(3-hydroxypropyl)azanium.

Molecular Properties

Compound Name2-(3,7-dimethyl-2,6-dioxopurin-1-yl)ethyl-(3-hydroxypropyl)azanium
PubChem CID4005230
Molecular FormulaC12H20N5O3+
Molecular Weight282.32 g/mol
Exact Mass282.16
IUPAC Name2-(3,7-dimethyl-2,6-dioxopurin-1-yl)ethyl-(3-hydroxypropyl)azanium
SMILESCn1cnc2c1c(=O)n(CC[NH2+]CCCO)c(=O)n2C
InChIInChI=1S/C12H19N5O3/c1-15-8-14-10-9(15)11(19)17(12(20)16(10)2)6-5-13-4-3-7-18/h8,13,18H,3-7H2,1-2H3/p+1
InChIKeyFUSQYYGEIKTQFC-UHFFFAOYSA-O
XLogP-2.62
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 5-2.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(2-fluoroethyl)-3,7-dimethylpurine-2,6-dione
CID 141171430
ethane-1,2-diol;1,3,7-trimethylpurine-2,6-dione
CID 122445304
1-[3-[3-(3-aminopropyl)-7-methyl-2,6-dioxopurin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione
CID 15604420
1-[(5S)-5,6-dihydroxyhexyl]-3,7-dimethylpurine-2,6-dione
CID 154733528
1-(7-bromoheptyl)-3,7-dimethylpurine-2,6-dione
CID 23313665
1-[3-[3-(2-aminoethyl)-7-methyl-2,6-dioxopurin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione
CID 15604418
11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecanal
CID 54527415
1-(4,4-dideuterio-5,5-dihydroxyhexyl)-3,7-dimethylpurine-2,6-dione
CID 153085871
1-[(6R)-6-hydroxyheptyl]-3,7-dimethylpurine-2,6-dione
CID 54470110
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide
CID 47096637
3,7-dimethyl-1-[3-(oxiran-2-yl)propyl]purine-2,6-dione
CID 54391228
1-[(16E)-16-hydroxyiminoheptadecyl]-3,7-dimethylpurine-2,6-dione
CID 58753385

Frequently Asked Questions

What is the IUPAC name of 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)ethyl-(3-hydroxypropyl)azanium?
The IUPAC name of 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)ethyl-(3-hydroxypropyl)azanium (CID 4005230) is 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)ethyl-(3-hydroxypropyl)azanium.
What is the SMILES notation for 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)ethyl-(3-hydroxypropyl)azanium?
The canonical SMILES for 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)ethyl-(3-hydroxypropyl)azanium is Cn1cnc2c1c(=O)n(CC[NH2+]CCCO)c(=O)n2C.
What is the InChIKey of 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)ethyl-(3-hydroxypropyl)azanium?
The InChIKey is FUSQYYGEIKTQFC-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H19N5O3/c1-15-8-14-10-9(15)11(19)17(12(20)16(10)2)6-5-13-4-3-7-18/h8,13,18H,3-7H2,1-2H3/p+1.
What are the key properties of 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)ethyl-(3-hydroxypropyl)azanium?
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)ethyl-(3-hydroxypropyl)azanium has a molecular weight of 282.32 g/mol, XLogP of -2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)ethyl-(3-hydroxypropyl)azanium is sourced from PubChem (CID 4005230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).