methyl 3-(9-benzylpurin-6-yl)-2-methylpropanoate

C17H18N4O2 — CID 11197660

IUPACmethyl 3-(9-benzylpurin-6-yl)-2-methylpropanoate
SMILESCOC(=O)C(C)Cc1ncnc2c1ncn2Cc1ccccc1
InChIInChI=1S/C17H18N4O2/c1-12(17(22)23-2)8-14-15-16(19-10-18-14)21(11-20-15)9-13-6-4-3-5-7-13/h3-7,10-12H,8-9H2,1-2H3
InChIKeySAGOZQZYODXXBD-UHFFFAOYSA-N
MW310.36 g/mol
LogP2.23
Rot. Bonds5

About methyl 3-(9-benzylpurin-6-yl)-2-methylpropanoate

methyl 3-(9-benzylpurin-6-yl)-2-methylpropanoate (PubChem CID 11197660) has the molecular formula C17H18N4O2 and a molecular weight of 310.36 g/mol. Its IUPAC name is methyl 3-(9-benzylpurin-6-yl)-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-(9-benzylpurin-6-yl)-2-methylpropanoate
PubChem CID11197660
Molecular FormulaC17H18N4O2
Molecular Weight310.36 g/mol
Exact Mass310.14
IUPAC Namemethyl 3-(9-benzylpurin-6-yl)-2-methylpropanoate
SMILESCOC(=O)C(C)Cc1ncnc2c1ncn2Cc1ccccc1
InChIInChI=1S/C17H18N4O2/c1-12(17(22)23-2)8-14-15-16(19-10-18-14)21(11-20-15)9-13-6-4-3-5-7-13/h3-7,10-12H,8-9H2,1-2H3
InChIKeySAGOZQZYODXXBD-UHFFFAOYSA-N
XLogP2.23
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(9-benzylpurin-6-yl)methyl 2,2-dimethylpropanoate
CID 101351358
1-(9-benzylpurin-6-yl)-2-phenylethanol
CID 175378937
methyl 2-methyl-3-phenylpropanoate
CID 11105919
diethyl 2-[2-[(9-benzylpurin-6-yl)amino]-3-methoxyphenyl]propanedioate
CID 132534993
1-[4-(9-benzylpurin-6-yl)phenyl]ethanone
CID 15499185
methyl (2S)-3-(6-chloropurin-9-yl)-2-(tritylamino)propanoate
CID 46702969
methyl (2S)-2-[[2-[6-(benzylamino)purin-9-yl]acetyl]amino]-4-methylpentanoate
CID 44601542
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
bis((2S)-2-amino-6-[(9-benzylpurin-6-yl)amino]hexanoic acid);copper
CID 10462883
tert-butyl N-[2-(9-benzylpurin-6-yl)phenyl]carbamate
CID 134847294
(Z)-4-(9-benzylpurin-6-yl)-4-hydroxy-2-oxobut-3-enoic acid
CID 15956342

Frequently Asked Questions

What is the IUPAC name of methyl 3-(9-benzylpurin-6-yl)-2-methylpropanoate?
The IUPAC name of methyl 3-(9-benzylpurin-6-yl)-2-methylpropanoate (CID 11197660) is methyl 3-(9-benzylpurin-6-yl)-2-methylpropanoate.
What is the SMILES notation for methyl 3-(9-benzylpurin-6-yl)-2-methylpropanoate?
The canonical SMILES for methyl 3-(9-benzylpurin-6-yl)-2-methylpropanoate is COC(=O)C(C)Cc1ncnc2c1ncn2Cc1ccccc1.
What is the InChIKey of methyl 3-(9-benzylpurin-6-yl)-2-methylpropanoate?
The InChIKey is SAGOZQZYODXXBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2/c1-12(17(22)23-2)8-14-15-16(19-10-18-14)21(11-20-15)9-13-6-4-3-5-7-13/h3-7,10-12H,8-9H2,1-2H3.
What are the key properties of methyl 3-(9-benzylpurin-6-yl)-2-methylpropanoate?
methyl 3-(9-benzylpurin-6-yl)-2-methylpropanoate has a molecular weight of 310.36 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(9-benzylpurin-6-yl)-2-methylpropanoate is sourced from PubChem (CID 11197660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).