7-benzyl-3-propan-2-ylpurine-2,6-dione;7-benzyl-3H-purine-2,6-dione;2-iodopropane

C30H33IN8O4 — CID 162045659

IUPAC7-benzyl-3-propan-2-ylpurine-2,6-dione;7-benzyl-3H-purine-2,6-dione;2-iodopropane
SMILESCC(C)I.CC(C)n1c(=O)[nH]c(=O)c2c1ncn2Cc1ccccc1.O=c1[nH]c(=O)c2c(ncn2Cc2ccccc2)[nH]1
InChIInChI=1S/C15H16N4O2.C12H10N4O2.C3H7I/c1-10(2)19-13-12(14(20)17-15(19)21)18(9-16-13)8-11-6-4-3-5-7-11;17-11-9-10(14-12(18)15-11)13-7-16(9)6-8-4-2-1-3-5-8;1-3(2)4/h3-7,9-10H,8H2,1-2H3,(H,17,20,21);1-5,7H,6H2,(H2,14,15,17,18);3H,1-2H3
InChIKeyYXVUPFQBWAQDNA-UHFFFAOYSA-N
MW696.55 g/mol
LogP3.81
Rot. Bonds5

About 7-benzyl-3-propan-2-ylpurine-2,6-dione;7-benzyl-3H-purine-2,6-dione;2-iodopropane

7-benzyl-3-propan-2-ylpurine-2,6-dione;7-benzyl-3H-purine-2,6-dione;2-iodopropane (PubChem CID 162045659) has the molecular formula C30H33IN8O4 and a molecular weight of 696.55 g/mol. Its IUPAC name is 7-benzyl-3-propan-2-ylpurine-2,6-dione;7-benzyl-3H-purine-2,6-dione;2-iodopropane.

Molecular Properties

Compound Name7-benzyl-3-propan-2-ylpurine-2,6-dione;7-benzyl-3H-purine-2,6-dione;2-iodopropane
PubChem CID162045659
Molecular FormulaC30H33IN8O4
Molecular Weight696.55 g/mol
Exact Mass696.17
IUPAC Name7-benzyl-3-propan-2-ylpurine-2,6-dione;7-benzyl-3H-purine-2,6-dione;2-iodopropane
SMILESCC(C)I.CC(C)n1c(=O)[nH]c(=O)c2c1ncn2Cc1ccccc1.O=c1[nH]c(=O)c2c(ncn2Cc2ccccc2)[nH]1
InChIInChI=1S/C15H16N4O2.C12H10N4O2.C3H7I/c1-10(2)19-13-12(14(20)17-15(19)21)18(9-16-13)8-11-6-4-3-5-7-11;17-11-9-10(14-12(18)15-11)13-7-16(9)6-8-4-2-1-3-5-8;1-3(2)4/h3-7,9-10H,8H2,1-2H3,(H,17,20,21);1-5,7H,6H2,(H2,14,15,17,18);3H,1-2H3
InChIKeyYXVUPFQBWAQDNA-UHFFFAOYSA-N
XLogP3.81
TPSA156.22 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500696.55
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 7-benzyl-3-propan-2-ylpurine-2,6-dione;7-benzyl-3H-purine-2,6-dione;2-iodopropane with MolForge

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Launch Full Analysis

Related Compounds

7-(2-phenylethyl)-3-propan-2-ylpurine-2,6-dione
CID 175239841
7-(2-aminobutyl)-3-propan-2-ylpurine-2,6-dione
CID 82465679
7-benzyl-3-butan-2-yl-1-methylpurine-2,6-dione
CID 11544137
3-benzyl-7-[(2-methyl-1,3-dioxolan-2-yl)methyl]purine-2,6-dione
CID 70421078
N-(7-benzyl-6-oxo-1H-purin-2-yl)acetamide
CID 135471186
7-[1,3-di(propan-2-yloxy)propan-2-yloxymethyl]-3H-purine-2,6-dione
CID 67749859
9-benzyl-3-ethylpurine-2,6-dione
CID 174396588
7-benzyl-2-(2,2-dimethylpropyl)-1H-purin-6-one
CID 135708928
7-benzyl-1-methyl-3-(2-methylpropyl)purine-2,6-dione
CID 3041753
7-(6-methyl-7-oxo-1-phenyloctyl)-3H-purine-2,6-dione
CID 174470149
1-benzyl-7-butyl-3H-purine-2,6-dione
CID 101429168
7-benzyl-2-(2-phenylhydrazinyl)-1H-purin-6-one
CID 137235268

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-3-propan-2-ylpurine-2,6-dione;7-benzyl-3H-purine-2,6-dione;2-iodopropane?
The IUPAC name of 7-benzyl-3-propan-2-ylpurine-2,6-dione;7-benzyl-3H-purine-2,6-dione;2-iodopropane (CID 162045659) is 7-benzyl-3-propan-2-ylpurine-2,6-dione;7-benzyl-3H-purine-2,6-dione;2-iodopropane.
What is the SMILES notation for 7-benzyl-3-propan-2-ylpurine-2,6-dione;7-benzyl-3H-purine-2,6-dione;2-iodopropane?
The canonical SMILES for 7-benzyl-3-propan-2-ylpurine-2,6-dione;7-benzyl-3H-purine-2,6-dione;2-iodopropane is CC(C)I.CC(C)n1c(=O)[nH]c(=O)c2c1ncn2Cc1ccccc1.O=c1[nH]c(=O)c2c(ncn2Cc2ccccc2)[nH]1.
What is the InChIKey of 7-benzyl-3-propan-2-ylpurine-2,6-dione;7-benzyl-3H-purine-2,6-dione;2-iodopropane?
The InChIKey is YXVUPFQBWAQDNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O2.C12H10N4O2.C3H7I/c1-10(2)19-13-12(14(20)17-15(19)21)18(9-16-13)8-11-6-4-3-5-7-11;17-11-9-10(14-12(18)15-11)13-7-16(9)6-8-4-2-1-3-5-8;1-3(2)4/h3-7,9-10H,8H2,1-2H3,(H,17,20,21);1-5,7H,6H2,(H2,14,15,17,18);3H,1-2H3.
What are the key properties of 7-benzyl-3-propan-2-ylpurine-2,6-dione;7-benzyl-3H-purine-2,6-dione;2-iodopropane?
7-benzyl-3-propan-2-ylpurine-2,6-dione;7-benzyl-3H-purine-2,6-dione;2-iodopropane has a molecular weight of 696.55 g/mol, XLogP of 3.81, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-3-propan-2-ylpurine-2,6-dione;7-benzyl-3H-purine-2,6-dione;2-iodopropane is sourced from PubChem (CID 162045659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).