1-[3-[2-hydroxypropyl(propan-2-yl)amino]propyl]-3,7-dimethylpurine-2,6-dione

C16H27N5O3 — CID 111108127

IUPAC1-[3-[2-hydroxypropyl(propan-2-yl)amino]propyl]-3,7-dimethylpurine-2,6-dione
SMILESCC(O)CN(CCCn1c(=O)c2c(ncn2C)n(C)c1=O)C(C)C
InChIInChI=1S/C16H27N5O3/c1-11(2)20(9-12(3)22)7-6-8-21-15(23)13-14(17-10-18(13)4)19(5)16(21)24/h10-12,22H,6-9H2,1-5H3
InChIKeyISLPLYWDOJSSFH-UHFFFAOYSA-N
MW337.42 g/mol
LogP-0.09
Rot. Bonds7

About 1-[3-[2-hydroxypropyl(propan-2-yl)amino]propyl]-3,7-dimethylpurine-2,6-dione

1-[3-[2-hydroxypropyl(propan-2-yl)amino]propyl]-3,7-dimethylpurine-2,6-dione (PubChem CID 111108127) has the molecular formula C16H27N5O3 and a molecular weight of 337.42 g/mol. Its IUPAC name is 1-[3-[2-hydroxypropyl(propan-2-yl)amino]propyl]-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name1-[3-[2-hydroxypropyl(propan-2-yl)amino]propyl]-3,7-dimethylpurine-2,6-dione
PubChem CID111108127
Molecular FormulaC16H27N5O3
Molecular Weight337.42 g/mol
Exact Mass337.21
IUPAC Name1-[3-[2-hydroxypropyl(propan-2-yl)amino]propyl]-3,7-dimethylpurine-2,6-dione
SMILESCC(O)CN(CCCn1c(=O)c2c(ncn2C)n(C)c1=O)C(C)C
InChIInChI=1S/C16H27N5O3/c1-11(2)20(9-12(3)22)7-6-8-21-15(23)13-14(17-10-18(13)4)19(5)16(21)24/h10-12,22H,6-9H2,1-5H3
InChIKeyISLPLYWDOJSSFH-UHFFFAOYSA-N
XLogP-0.09
TPSA85.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[3-[2-hydroxypropyl(propan-2-yl)amino]propyl]-3,7-dimethylpurine-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
2-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl-methylamino]-N-propan-2-ylacetamide
CID 43052600
1-[(5S)-5,6-dihydroxyhexyl]-3,7-dimethylpurine-2,6-dione
CID 154733528
1-[2-(2-hydroxypropylamino)ethyl]-3,7-dimethylpurine-2,6-dione
CID 121279243
1-[3-[bis(2-methoxyethyl)amino]propyl]-3,7-dimethylpurine-2,6-dione
CID 78821497
3-methyl-1-[(5R)-4,4,6,6,6-pentadeuterio-5-hydroxyhexyl]-7-(trideuteriomethyl)purine-2,6-dione
CID 56929552
3,7-dimethyl-1-(5-methylheptyl)purine-2,6-dione
CID 130281460
1-[3-[3-(3-aminopropyl)-7-methyl-2,6-dioxopurin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione
CID 15604420
1-(9-hydroxydodecyl)-3,7-dimethylpurine-2,6-dione
CID 139678925
N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-hydroxyundecyl]-N-hexylacetamide
CID 18975568
1-[3-[3-(2-aminoethyl)-7-methyl-2,6-dioxopurin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione
CID 15604418
1-(7-bromoheptyl)-3,7-dimethylpurine-2,6-dione
CID 23313665

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-hydroxypropyl(propan-2-yl)amino]propyl]-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 1-[3-[2-hydroxypropyl(propan-2-yl)amino]propyl]-3,7-dimethylpurine-2,6-dione (CID 111108127) is 1-[3-[2-hydroxypropyl(propan-2-yl)amino]propyl]-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 1-[3-[2-hydroxypropyl(propan-2-yl)amino]propyl]-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 1-[3-[2-hydroxypropyl(propan-2-yl)amino]propyl]-3,7-dimethylpurine-2,6-dione is CC(O)CN(CCCn1c(=O)c2c(ncn2C)n(C)c1=O)C(C)C.
What is the InChIKey of 1-[3-[2-hydroxypropyl(propan-2-yl)amino]propyl]-3,7-dimethylpurine-2,6-dione?
The InChIKey is ISLPLYWDOJSSFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O3/c1-11(2)20(9-12(3)22)7-6-8-21-15(23)13-14(17-10-18(13)4)19(5)16(21)24/h10-12,22H,6-9H2,1-5H3.
What are the key properties of 1-[3-[2-hydroxypropyl(propan-2-yl)amino]propyl]-3,7-dimethylpurine-2,6-dione?
1-[3-[2-hydroxypropyl(propan-2-yl)amino]propyl]-3,7-dimethylpurine-2,6-dione has a molecular weight of 337.42 g/mol, XLogP of -0.09, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-hydroxypropyl(propan-2-yl)amino]propyl]-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 111108127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).