(9-benzylpurin-6-yl)methyl 2,2-dimethylpropanoate

C18H20N4O2 — CID 101351358

IUPAC(9-benzylpurin-6-yl)methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCc1ncnc2c1ncn2Cc1ccccc1
InChIInChI=1S/C18H20N4O2/c1-18(2,3)17(23)24-10-14-15-16(20-11-19-14)22(12-21-15)9-13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3
InChIKeyZREIBMKBAVTHSW-UHFFFAOYSA-N
MW324.38 g/mol
LogP2.96
Rot. Bonds4

About (9-benzylpurin-6-yl)methyl 2,2-dimethylpropanoate

(9-benzylpurin-6-yl)methyl 2,2-dimethylpropanoate (PubChem CID 101351358) has the molecular formula C18H20N4O2 and a molecular weight of 324.38 g/mol. Its IUPAC name is (9-benzylpurin-6-yl)methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(9-benzylpurin-6-yl)methyl 2,2-dimethylpropanoate
PubChem CID101351358
Molecular FormulaC18H20N4O2
Molecular Weight324.38 g/mol
Exact Mass324.16
IUPAC Name(9-benzylpurin-6-yl)methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCc1ncnc2c1ncn2Cc1ccccc1
InChIInChI=1S/C18H20N4O2/c1-18(2,3)17(23)24-10-14-15-16(20-11-19-14)22(12-21-15)9-13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3
InChIKeyZREIBMKBAVTHSW-UHFFFAOYSA-N
XLogP2.96
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-(9-benzylpurin-6-yl)-2-methylpropanoate
CID 11197660
[(3S)-3-[(6-chloropurin-9-yl)methoxy]-5-phenylmethoxypentyl] 2,2-dimethylpropanoate
CID 22214968
tert-butyl N-[2-(9-benzylpurin-6-yl)phenyl]carbamate
CID 134847294
1-[4-(9-benzylpurin-6-yl)phenyl]ethanone
CID 15499185
trans-(1S,2S)-2-(9-benzylpurin-6-yl)cyclopropane-1-carboxylic acid
CID 24895799
9-benzyl-6-[(E)-2-(9-benzylpurin-6-yl)ethenyl]purine
CID 12067796
(Z)-4-(9-benzylpurin-6-yl)-4-hydroxy-2-oxobut-3-enoic acid
CID 15956342
1-(9-benzylpurin-6-yl)-2-phenylethanol
CID 175378937
9-benzyl-6-isocyanopurine
CID 18683091
bis((2S)-2-amino-6-[(9-benzylpurin-6-yl)amino]hexanoic acid);copper
CID 10462883
tert-butyl N-[2-(9-benzylpurin-6-yl)-5-chlorophenyl]carbamate
CID 154717362
2-[(2S,3S,4S,5S)-2-(acetyloxymethyl)-5-(9-benzylpurin-6-yl)-4-(carboxymethyl)oxolan-3-yl]acetic acid
CID 175356782

Frequently Asked Questions

What is the IUPAC name of (9-benzylpurin-6-yl)methyl 2,2-dimethylpropanoate?
The IUPAC name of (9-benzylpurin-6-yl)methyl 2,2-dimethylpropanoate (CID 101351358) is (9-benzylpurin-6-yl)methyl 2,2-dimethylpropanoate.
What is the SMILES notation for (9-benzylpurin-6-yl)methyl 2,2-dimethylpropanoate?
The canonical SMILES for (9-benzylpurin-6-yl)methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCc1ncnc2c1ncn2Cc1ccccc1.
What is the InChIKey of (9-benzylpurin-6-yl)methyl 2,2-dimethylpropanoate?
The InChIKey is ZREIBMKBAVTHSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2/c1-18(2,3)17(23)24-10-14-15-16(20-11-19-14)22(12-21-15)9-13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3.
What are the key properties of (9-benzylpurin-6-yl)methyl 2,2-dimethylpropanoate?
(9-benzylpurin-6-yl)methyl 2,2-dimethylpropanoate has a molecular weight of 324.38 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9-benzylpurin-6-yl)methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 101351358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).