3-benzyl-8-(hydroxymethyl)-1-propyl-7H-purine-2,6-dione

C16H18N4O3 — CID 11438408

IUPAC3-benzyl-8-(hydroxymethyl)-1-propyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(CO)nc2n(Cc2ccccc2)c1=O
InChIInChI=1S/C16H18N4O3/c1-2-8-19-15(22)13-14(18-12(10-21)17-13)20(16(19)23)9-11-6-4-3-5-7-11/h3-7,21H,2,8-10H2,1H3,(H,17,18)
InChIKeyTZQMVQWWZKZRJT-UHFFFAOYSA-N
MW314.34 g/mol
LogP0.84
Rot. Bonds5

About 3-benzyl-8-(hydroxymethyl)-1-propyl-7H-purine-2,6-dione

3-benzyl-8-(hydroxymethyl)-1-propyl-7H-purine-2,6-dione (PubChem CID 11438408) has the molecular formula C16H18N4O3 and a molecular weight of 314.34 g/mol. Its IUPAC name is 3-benzyl-8-(hydroxymethyl)-1-propyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name3-benzyl-8-(hydroxymethyl)-1-propyl-7H-purine-2,6-dione
PubChem CID11438408
Molecular FormulaC16H18N4O3
Molecular Weight314.34 g/mol
Exact Mass314.14
IUPAC Name3-benzyl-8-(hydroxymethyl)-1-propyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(CO)nc2n(Cc2ccccc2)c1=O
InChIInChI=1S/C16H18N4O3/c1-2-8-19-15(22)13-14(18-12(10-21)17-13)20(16(19)23)9-11-6-4-3-5-7-11/h3-7,21H,2,8-10H2,1H3,(H,17,18)
InChIKeyTZQMVQWWZKZRJT-UHFFFAOYSA-N
XLogP0.84
TPSA92.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

8-benzyl-3-(2-phenylethyl)-1-propyl-7H-purine-2,6-dione
CID 18449569
3-(3-methoxypropyl)-8-(3-phenylpropyl)-1-propyl-7H-purine-2,6-dione
CID 45267186
3-benzyl-8-[(2,6-difluorophenyl)methyl]-1-ethyl-7H-purine-2,6-dione
CID 46233314
8-benzyl-3-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1-propyl-7H-purine-2,6-dione
CID 18449552
8-benzyl-1-propyl-3-[2-(2H-1,3-thiazol-3-yl)ethyl]-7H-purine-2,6-dione
CID 18449570
4-[4-(8-benzyl-2,6-dioxo-1-propyl-7H-purin-3-yl)butyl]benzenesulfonic acid
CID 10435927
3-benzyl-8-(hydroxymethyl)-7-(3-oxobutan-2-yl)-1-propylpurine-2,6-dione
CID 11485926
2,6-dioxo-1,3-dipropyl-7H-purine-8-carboxylic acid
CID 57052107
(E)-3-[4-(1-benzyl-2,6-dioxo-3-propyl-7H-purin-8-yl)phenyl]prop-2-enoic acid
CID 14425350
8-benzyl-3-[2-(3-nitrophenyl)ethyl]-1-propyl-7H-purine-2,6-dione
CID 18449559
1-[(4-chlorophenyl)methyl]-8-(1-hydroxyethyl)-3-propyl-7H-purine-2,6-dione;propane
CID 145498523
7-benzyl-8-tert-butyl-3-(2-hydroxyethyl)-1-propylpurine-2,6-dione
CID 21258190

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-8-(hydroxymethyl)-1-propyl-7H-purine-2,6-dione?
The IUPAC name of 3-benzyl-8-(hydroxymethyl)-1-propyl-7H-purine-2,6-dione (CID 11438408) is 3-benzyl-8-(hydroxymethyl)-1-propyl-7H-purine-2,6-dione.
What is the SMILES notation for 3-benzyl-8-(hydroxymethyl)-1-propyl-7H-purine-2,6-dione?
The canonical SMILES for 3-benzyl-8-(hydroxymethyl)-1-propyl-7H-purine-2,6-dione is CCCn1c(=O)c2[nH]c(CO)nc2n(Cc2ccccc2)c1=O.
What is the InChIKey of 3-benzyl-8-(hydroxymethyl)-1-propyl-7H-purine-2,6-dione?
The InChIKey is TZQMVQWWZKZRJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3/c1-2-8-19-15(22)13-14(18-12(10-21)17-13)20(16(19)23)9-11-6-4-3-5-7-11/h3-7,21H,2,8-10H2,1H3,(H,17,18).
What are the key properties of 3-benzyl-8-(hydroxymethyl)-1-propyl-7H-purine-2,6-dione?
3-benzyl-8-(hydroxymethyl)-1-propyl-7H-purine-2,6-dione has a molecular weight of 314.34 g/mol, XLogP of 0.84, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-8-(hydroxymethyl)-1-propyl-7H-purine-2,6-dione is sourced from PubChem (CID 11438408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).