1-(3-hydroxypropyl)-3,7-bis(2-methylpropyl)purine-2,6-dione

C16H26N4O3 — CID 110891810

IUPAC1-(3-hydroxypropyl)-3,7-bis(2-methylpropyl)purine-2,6-dione
SMILESCC(C)Cn1cnc2c1c(=O)n(CCCO)c(=O)n2CC(C)C
InChIInChI=1S/C16H26N4O3/c1-11(2)8-18-10-17-14-13(18)15(22)19(6-5-7-21)16(23)20(14)9-12(3)4/h10-12,21H,5-9H2,1-4H3
InChIKeyZCVHLGPGGLCTBL-UHFFFAOYSA-N
MW322.41 g/mol
LogP1.05
Rot. Bonds7

About 1-(3-hydroxypropyl)-3,7-bis(2-methylpropyl)purine-2,6-dione

1-(3-hydroxypropyl)-3,7-bis(2-methylpropyl)purine-2,6-dione (PubChem CID 110891810) has the molecular formula C16H26N4O3 and a molecular weight of 322.41 g/mol. Its IUPAC name is 1-(3-hydroxypropyl)-3,7-bis(2-methylpropyl)purine-2,6-dione.

Molecular Properties

Compound Name1-(3-hydroxypropyl)-3,7-bis(2-methylpropyl)purine-2,6-dione
PubChem CID110891810
Molecular FormulaC16H26N4O3
Molecular Weight322.41 g/mol
Exact Mass322.20
IUPAC Name1-(3-hydroxypropyl)-3,7-bis(2-methylpropyl)purine-2,6-dione
SMILESCC(C)Cn1cnc2c1c(=O)n(CCCO)c(=O)n2CC(C)C
InChIInChI=1S/C16H26N4O3/c1-11(2)8-18-10-17-14-13(18)15(22)19(6-5-7-21)16(23)20(14)9-12(3)4/h10-12,21H,5-9H2,1-4H3
InChIKeyZCVHLGPGGLCTBL-UHFFFAOYSA-N
XLogP1.05
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-methyl-3,7-bis(2-methylpropyl)purine-2,6-dione
CID 13277161
1,3-dibutyl-7-(3-hydroxypropyl)purine-2,6-dione
CID 57299123
7-(2-aminobutyl)-1-methyl-3-(2-methylpropyl)purine-2,6-dione
CID 82465531
7-[(2R)-2,3-dihydroxypropyl]-1-[3-(dimethylamino)propyl]-3-methylpurine-2,6-dione
CID 904611
3-[7-[(2S)-2,3-dihydroxypropyl]-3-methyl-2,6-dioxopurin-1-yl]propyl-dimethylazanium
CID 6953522
7-[(2S)-2,3-dihydroxypropyl]-1-[3-(dimethylamino)propyl]-3-methylpurine-2,6-dione
CID 904610
1,3-diethyl-7-(10-hydroxydecyl)purine-2,6-dione
CID 67820183
N-(2-methylphenyl)-2-[7-(2-methylpropyl)-2,6-dioxo-3-pentylpurin-1-yl]acetamide
CID 9116330
7-benzyl-1-methyl-3-(2-methylpropyl)purine-2,6-dione
CID 3041753
3-benzyl-1-[2-(4-methoxyphenoxy)ethyl]-7-(2-methylpropyl)purine-2,6-dione
CID 3923214
7-(15-hydroxypentadecyl)-1,3-dimethylpurine-2,6-dione
CID 67820115
2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N,N-dimethylacetamide
CID 3634110

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypropyl)-3,7-bis(2-methylpropyl)purine-2,6-dione?
The IUPAC name of 1-(3-hydroxypropyl)-3,7-bis(2-methylpropyl)purine-2,6-dione (CID 110891810) is 1-(3-hydroxypropyl)-3,7-bis(2-methylpropyl)purine-2,6-dione.
What is the SMILES notation for 1-(3-hydroxypropyl)-3,7-bis(2-methylpropyl)purine-2,6-dione?
The canonical SMILES for 1-(3-hydroxypropyl)-3,7-bis(2-methylpropyl)purine-2,6-dione is CC(C)Cn1cnc2c1c(=O)n(CCCO)c(=O)n2CC(C)C.
What is the InChIKey of 1-(3-hydroxypropyl)-3,7-bis(2-methylpropyl)purine-2,6-dione?
The InChIKey is ZCVHLGPGGLCTBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O3/c1-11(2)8-18-10-17-14-13(18)15(22)19(6-5-7-21)16(23)20(14)9-12(3)4/h10-12,21H,5-9H2,1-4H3.
What are the key properties of 1-(3-hydroxypropyl)-3,7-bis(2-methylpropyl)purine-2,6-dione?
1-(3-hydroxypropyl)-3,7-bis(2-methylpropyl)purine-2,6-dione has a molecular weight of 322.41 g/mol, XLogP of 1.05, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypropyl)-3,7-bis(2-methylpropyl)purine-2,6-dione is sourced from PubChem (CID 110891810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).