trans-(1S,2S)-2-(9-benzylpurin-6-yl)cyclopropane-1-carboxylic acid

C16H14N4O2 — CID 24895799

IUPACtrans-(1S,2S)-2-(9-benzylpurin-6-yl)cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@H]1C[C@@H]1c1ncnc2c1ncn2Cc1ccccc1
InChIInChI=1S/C16H14N4O2/c21-16(22)12-6-11(12)13-14-15(18-8-17-13)20(9-19-14)7-10-4-2-1-3-5-10/h1-5,8-9,11-12H,6-7H2,(H,21,22)/t11-,12-/m0/s1
InChIKeyZIESFYWLQJEFGK-RYUDHWBXSA-N
MW294.31 g/mol
LogP2.06
Rot. Bonds4

About trans-(1S,2S)-2-(9-benzylpurin-6-yl)cyclopropane-1-carboxylic acid

trans-(1S,2S)-2-(9-benzylpurin-6-yl)cyclopropane-1-carboxylic acid (PubChem CID 24895799) has the molecular formula C16H14N4O2 and a molecular weight of 294.31 g/mol. Its IUPAC name is trans-(1S,2S)-2-(9-benzylpurin-6-yl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-(9-benzylpurin-6-yl)cyclopropane-1-carboxylic acid
PubChem CID24895799
Molecular FormulaC16H14N4O2
Molecular Weight294.31 g/mol
Exact Mass294.11
IUPAC Nametrans-(1S,2S)-2-(9-benzylpurin-6-yl)cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@H]1C[C@@H]1c1ncnc2c1ncn2Cc1ccccc1
InChIInChI=1S/C16H14N4O2/c21-16(22)12-6-11(12)13-14-15(18-8-17-13)20(9-19-14)7-10-4-2-1-3-5-10/h1-5,8-9,11-12H,6-7H2,(H,21,22)/t11-,12-/m0/s1
InChIKeyZIESFYWLQJEFGK-RYUDHWBXSA-N
XLogP2.06
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2S,3S,4S,5S)-2-(acetyloxymethyl)-5-(9-benzylpurin-6-yl)-4-(carboxymethyl)oxolan-3-yl]acetic acid
CID 175356782
9-benzyl-6-[(E)-2-(9-benzylpurin-6-yl)ethenyl]purine
CID 12067796
9-benzyl-N-cyclopropylpurin-6-amine
CID 14022446
(Z)-4-(9-benzylpurin-6-yl)-4-hydroxy-2-oxobut-3-enoic acid
CID 15956342
1-(9-benzylpurin-6-yl)-2-phenylethanol
CID 175378937
1-[4-(9-benzylpurin-6-yl)phenyl]ethanone
CID 15499185
9-benzyl-6-isocyanopurine
CID 18683091
(9-benzylpurin-6-yl)methyl 2,2-dimethylpropanoate
CID 101351358
methyl 3-(9-benzylpurin-6-yl)-2-methylpropanoate
CID 11197660
2-(9-benzylpurin-6-yl)-3-phenylbenzamide
CID 122531264
9-benzyl-N-(piperidin-1-ylmethyl)purin-6-amine
CID 71333200
1-(9-benzylpurin-6-yl)-2-phenylsulfanylethanol
CID 25136633

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-(9-benzylpurin-6-yl)cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-(9-benzylpurin-6-yl)cyclopropane-1-carboxylic acid (CID 24895799) is trans-(1S,2S)-2-(9-benzylpurin-6-yl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-(9-benzylpurin-6-yl)cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-(9-benzylpurin-6-yl)cyclopropane-1-carboxylic acid is O=C(O)[C@H]1C[C@@H]1c1ncnc2c1ncn2Cc1ccccc1.
What is the InChIKey of trans-(1S,2S)-2-(9-benzylpurin-6-yl)cyclopropane-1-carboxylic acid?
The InChIKey is ZIESFYWLQJEFGK-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H14N4O2/c21-16(22)12-6-11(12)13-14-15(18-8-17-13)20(9-19-14)7-10-4-2-1-3-5-10/h1-5,8-9,11-12H,6-7H2,(H,21,22)/t11-,12-/m0/s1.
What are the key properties of trans-(1S,2S)-2-(9-benzylpurin-6-yl)cyclopropane-1-carboxylic acid?
trans-(1S,2S)-2-(9-benzylpurin-6-yl)cyclopropane-1-carboxylic acid has a molecular weight of 294.31 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-(9-benzylpurin-6-yl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 24895799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).