3,7-dimethyl-1-(11-nitrosododecyl)purine-2,6-dione

C19H31N5O3 — CID 91024621

IUPAC3,7-dimethyl-1-(11-nitrosododecyl)purine-2,6-dione
SMILESCC(CCCCCCCCCCn1c(=O)c2c(ncn2C)n(C)c1=O)N=O
InChIInChI=1S/C19H31N5O3/c1-15(21-27)12-10-8-6-4-5-7-9-11-13-24-18(25)16-17(20-14-22(16)2)23(3)19(24)26/h14-15H,4-13H2,1-3H3
InChIKeyRSHLKWVDFAXYPJ-UHFFFAOYSA-N
MW377.49 g/mol
LogP3.10
Rot. Bonds12

About 3,7-dimethyl-1-(11-nitrosododecyl)purine-2,6-dione

3,7-dimethyl-1-(11-nitrosododecyl)purine-2,6-dione (PubChem CID 91024621) has the molecular formula C19H31N5O3 and a molecular weight of 377.49 g/mol. Its IUPAC name is 3,7-dimethyl-1-(11-nitrosododecyl)purine-2,6-dione.

Molecular Properties

Compound Name3,7-dimethyl-1-(11-nitrosododecyl)purine-2,6-dione
PubChem CID91024621
Molecular FormulaC19H31N5O3
Molecular Weight377.49 g/mol
Exact Mass377.24
IUPAC Name3,7-dimethyl-1-(11-nitrosododecyl)purine-2,6-dione
SMILESCC(CCCCCCCCCCn1c(=O)c2c(ncn2C)n(C)c1=O)N=O
InChIInChI=1S/C19H31N5O3/c1-15(21-27)12-10-8-6-4-5-7-9-11-13-24-18(25)16-17(20-14-22(16)2)23(3)19(24)26/h14-15H,4-13H2,1-3H3
InChIKeyRSHLKWVDFAXYPJ-UHFFFAOYSA-N
XLogP3.10
TPSA91.25 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3,7-dimethyl-1-(11-nitrosododecyl)purine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(6R)-6-hydroxyheptyl]-3,7-dimethylpurine-2,6-dione
CID 54470110
3,7-dimethyl-1-(5-methylheptyl)purine-2,6-dione
CID 130281460
1-(9-hydroxydodecyl)-3,7-dimethylpurine-2,6-dione
CID 139678925
3,7-dimethyl-1-(5-trimethylsilyloxyhexyl)purine-2,6-dione
CID 525001
1-(7-bromoheptyl)-3,7-dimethylpurine-2,6-dione
CID 23313665
1-[(5S)-5,6-dihydroxyhexyl]-3,7-dimethylpurine-2,6-dione
CID 154733528
[(2S)-6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl] acetate
CID 71312941
11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecanal
CID 54527415
[(2S)-6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl] methanesulfonate
CID 54003857
1-[11-(2-aminoethylamino)undecyl]-3,7-dimethylpurine-2,6-dione
CID 54029340
3,7-dimethyl-1-[9-(tetradecylamino)nonyl]purine-2,6-dione
CID 18004844
1-[13-hydroxy-14-(octylamino)tetradecyl]-3,7-dimethylpurine-2,6-dione
CID 18944960

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-1-(11-nitrosododecyl)purine-2,6-dione?
The IUPAC name of 3,7-dimethyl-1-(11-nitrosododecyl)purine-2,6-dione (CID 91024621) is 3,7-dimethyl-1-(11-nitrosododecyl)purine-2,6-dione.
What is the SMILES notation for 3,7-dimethyl-1-(11-nitrosododecyl)purine-2,6-dione?
The canonical SMILES for 3,7-dimethyl-1-(11-nitrosododecyl)purine-2,6-dione is CC(CCCCCCCCCCn1c(=O)c2c(ncn2C)n(C)c1=O)N=O.
What is the InChIKey of 3,7-dimethyl-1-(11-nitrosododecyl)purine-2,6-dione?
The InChIKey is RSHLKWVDFAXYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O3/c1-15(21-27)12-10-8-6-4-5-7-9-11-13-24-18(25)16-17(20-14-22(16)2)23(3)19(24)26/h14-15H,4-13H2,1-3H3.
What are the key properties of 3,7-dimethyl-1-(11-nitrosododecyl)purine-2,6-dione?
3,7-dimethyl-1-(11-nitrosododecyl)purine-2,6-dione has a molecular weight of 377.49 g/mol, XLogP of 3.10, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-1-(11-nitrosododecyl)purine-2,6-dione is sourced from PubChem (CID 91024621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).