[(1S,2R,3R)-2-(benzoyloxymethyl)-3-(6-carbamoyl-2,2-dimethyl-3H-purin-9-yl)cyclobutyl]methyl benzoate

C28H29N5O5 — CID 135514636

IUPAC[(1S,2R,3R)-2-(benzoyloxymethyl)-3-(6-carbamoyl-2,2-dimethyl-3H-purin-9-yl)cyclobutyl]methyl benzoate
SMILESCC1(C)N=C(C(N)=O)c2ncn([C@@H]3C[C@H](COC(=O)c4ccccc4)[C@H]3COC(=O)c3ccccc3)c2N1
InChIInChI=1S/C28H29N5O5/c1-28(2)31-22(24(29)34)23-25(32-28)33(16-30-23)21-13-19(14-37-26(35)17-9-5-3-6-10-17)20(21)15-38-27(36)18-11-7-4-8-12-18/h3-12,16,19-21,32H,13-15H2,1-2H3,(H2,29,34)/t19-,20-,21-/m1/s1
InChIKeyXKQMMWVQEDWSNY-NJDAHSKKSA-N
MW515.57 g/mol
LogP3.21
Rot. Bonds8

About [(1S,2R,3R)-2-(benzoyloxymethyl)-3-(6-carbamoyl-2,2-dimethyl-3H-purin-9-yl)cyclobutyl]methyl benzoate

[(1S,2R,3R)-2-(benzoyloxymethyl)-3-(6-carbamoyl-2,2-dimethyl-3H-purin-9-yl)cyclobutyl]methyl benzoate (PubChem CID 135514636) has the molecular formula C28H29N5O5 and a molecular weight of 515.57 g/mol. Its IUPAC name is [(1S,2R,3R)-2-(benzoyloxymethyl)-3-(6-carbamoyl-2,2-dimethyl-3H-purin-9-yl)cyclobutyl]methyl benzoate.

Molecular Properties

Compound Name[(1S,2R,3R)-2-(benzoyloxymethyl)-3-(6-carbamoyl-2,2-dimethyl-3H-purin-9-yl)cyclobutyl]methyl benzoate
PubChem CID135514636
Molecular FormulaC28H29N5O5
Molecular Weight515.57 g/mol
Exact Mass515.22
IUPAC Name[(1S,2R,3R)-2-(benzoyloxymethyl)-3-(6-carbamoyl-2,2-dimethyl-3H-purin-9-yl)cyclobutyl]methyl benzoate
SMILESCC1(C)N=C(C(N)=O)c2ncn([C@@H]3C[C@H](COC(=O)c4ccccc4)[C@H]3COC(=O)c3ccccc3)c2N1
InChIInChI=1S/C28H29N5O5/c1-28(2)31-22(24(29)34)23-25(32-28)33(16-30-23)21-13-19(14-37-26(35)17-9-5-3-6-10-17)20(21)15-38-27(36)18-11-7-4-8-12-18/h3-12,16,19-21,32H,13-15H2,1-2H3,(H2,29,34)/t19-,20-,21-/m1/s1
InChIKeyXKQMMWVQEDWSNY-NJDAHSKKSA-N
XLogP3.21
TPSA137.90 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.57
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

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[(1R,2S,3S)-2-(benzoyloxymethyl)-3-hydroxycyclobutyl]methyl benzoate
CID 92979836
[3-[2-amino-6-(2-methoxyethoxy)purin-9-yl]-2-(benzoyloxymethyl)cyclobutyl]methyl benzoate
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[(1R,2S,4R)-2-(hydroxymethyl)-4-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]cyclobutyl]methyl benzoate
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[(1S,2R,3R)-3-(2-amino-6-iodopurin-9-yl)-2-[(2-methylbenzoyl)oxymethyl]cyclobutyl]methyl 2-methylbenzoate
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[(1S,2R)-2-phenylcyclopropyl]methyl benzoate
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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R)-2-(benzoyloxymethyl)-3-(6-carbamoyl-2,2-dimethyl-3H-purin-9-yl)cyclobutyl]methyl benzoate?
The IUPAC name of [(1S,2R,3R)-2-(benzoyloxymethyl)-3-(6-carbamoyl-2,2-dimethyl-3H-purin-9-yl)cyclobutyl]methyl benzoate (CID 135514636) is [(1S,2R,3R)-2-(benzoyloxymethyl)-3-(6-carbamoyl-2,2-dimethyl-3H-purin-9-yl)cyclobutyl]methyl benzoate.
What is the SMILES notation for [(1S,2R,3R)-2-(benzoyloxymethyl)-3-(6-carbamoyl-2,2-dimethyl-3H-purin-9-yl)cyclobutyl]methyl benzoate?
The canonical SMILES for [(1S,2R,3R)-2-(benzoyloxymethyl)-3-(6-carbamoyl-2,2-dimethyl-3H-purin-9-yl)cyclobutyl]methyl benzoate is CC1(C)N=C(C(N)=O)c2ncn([C@@H]3C[C@H](COC(=O)c4ccccc4)[C@H]3COC(=O)c3ccccc3)c2N1.
What is the InChIKey of [(1S,2R,3R)-2-(benzoyloxymethyl)-3-(6-carbamoyl-2,2-dimethyl-3H-purin-9-yl)cyclobutyl]methyl benzoate?
The InChIKey is XKQMMWVQEDWSNY-NJDAHSKKSA-N. The full InChI is InChI=1S/C28H29N5O5/c1-28(2)31-22(24(29)34)23-25(32-28)33(16-30-23)21-13-19(14-37-26(35)17-9-5-3-6-10-17)20(21)15-38-27(36)18-11-7-4-8-12-18/h3-12,16,19-21,32H,13-15H2,1-2H3,(H2,29,34)/t19-,20-,21-/m1/s1.
What are the key properties of [(1S,2R,3R)-2-(benzoyloxymethyl)-3-(6-carbamoyl-2,2-dimethyl-3H-purin-9-yl)cyclobutyl]methyl benzoate?
[(1S,2R,3R)-2-(benzoyloxymethyl)-3-(6-carbamoyl-2,2-dimethyl-3H-purin-9-yl)cyclobutyl]methyl benzoate has a molecular weight of 515.57 g/mol, XLogP of 3.21, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3R)-2-(benzoyloxymethyl)-3-(6-carbamoyl-2,2-dimethyl-3H-purin-9-yl)cyclobutyl]methyl benzoate is sourced from PubChem (CID 135514636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).