(1R,5R,7R,8S)-7-(6-benzamidopurin-9-yl)-5-(benzoyloxymethyl)-8-[(4-chlorophenyl)methoxy]-6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylic acid

C34H29ClN6O7 — CID 126666370

IUPAC(1R,5R,7R,8S)-7-(6-benzamidopurin-9-yl)-5-(benzoyloxymethyl)-8-[(4-chlorophenyl)methoxy]-6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylic acid
SMILESO=C(Nc1ncnc2c1ncn2[C@@H]1O[C@@]2(COC(=O)c3ccccc3)CN(C(=O)O)C[C@@H]1[C@@H]2OCc1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C34H29ClN6O7/c35-24-13-11-21(12-14-24)16-46-27-25-15-40(33(44)45)17-34(27,18-47-32(43)23-9-5-2-6-10-23)48-31(25)41-20-38-26-28(36-19-37-29(26)41)39-30(42)22-7-3-1-4-8-22/h1-14,19-20,25,27,31H,15-18H2,(H,44,45)(H,36,37,39,42)/t25-,27+,31-,34-/m1/s1
InChIKeyJJXQUHVFYHMRBW-GKMOCDPKSA-N
MW669.09 g/mol
LogP5.05
Rot. Bonds9

About (1R,5R,7R,8S)-7-(6-benzamidopurin-9-yl)-5-(benzoyloxymethyl)-8-[(4-chlorophenyl)methoxy]-6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylic acid

(1R,5R,7R,8S)-7-(6-benzamidopurin-9-yl)-5-(benzoyloxymethyl)-8-[(4-chlorophenyl)methoxy]-6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylic acid (PubChem CID 126666370) has the molecular formula C34H29ClN6O7 and a molecular weight of 669.09 g/mol. Its IUPAC name is (1R,5R,7R,8S)-7-(6-benzamidopurin-9-yl)-5-(benzoyloxymethyl)-8-[(4-chlorophenyl)methoxy]-6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylic acid.

Molecular Properties

Compound Name(1R,5R,7R,8S)-7-(6-benzamidopurin-9-yl)-5-(benzoyloxymethyl)-8-[(4-chlorophenyl)methoxy]-6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylic acid
PubChem CID126666370
Molecular FormulaC34H29ClN6O7
Molecular Weight669.09 g/mol
Exact Mass668.18
IUPAC Name(1R,5R,7R,8S)-7-(6-benzamidopurin-9-yl)-5-(benzoyloxymethyl)-8-[(4-chlorophenyl)methoxy]-6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylic acid
SMILESO=C(Nc1ncnc2c1ncn2[C@@H]1O[C@@]2(COC(=O)c3ccccc3)CN(C(=O)O)C[C@@H]1[C@@H]2OCc1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C34H29ClN6O7/c35-24-13-11-21(12-14-24)16-46-27-25-15-40(33(44)45)17-34(27,18-47-32(43)23-9-5-2-6-10-23)48-31(25)41-20-38-26-28(36-19-37-29(26)41)39-30(42)22-7-3-1-4-8-22/h1-14,19-20,25,27,31H,15-18H2,(H,44,45)(H,36,37,39,42)/t25-,27+,31-,34-/m1/s1
InChIKeyJJXQUHVFYHMRBW-GKMOCDPKSA-N
XLogP5.05
TPSA158.00 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.09
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (1R,5R,7R,8S)-7-(6-benzamidopurin-9-yl)-5-(benzoyloxymethyl)-8-[(4-chlorophenyl)methoxy]-6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylic acid with MolForge

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Related Compounds

(1R,5R,7R,8S)-7-(2-amino-6-phenylmethoxypurin-9-yl)-8-[(4-chlorophenyl)methoxy]-5-(methylsulfonyloxymethyl)-6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 126666362
[(2S,3S,4R,5R)-5-(6-benzamidopurin-9-yl)-3,4-dibenzoyloxy-2-bromooxolan-2-yl]methyl benzoate
CID 101448910
N-[9-[(1R,3R,4R,7S)-7-hydroxy-1-(hydroxymethyl)-5-methoxy-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide
CID 59509649
[(2R,3S)-2-(6-benzamidopurin-9-yl)-4-oxooxolan-3-yl] benzoate
CID 71812556
tert-butyl N-[[(7R,8R,9S)-7-(6-benzamidopurin-9-yl)-9-[(4-chlorophenyl)methoxy]-3,3-dioxo-2,6-dioxa-3λ6-thiaspiro[4.4]nonan-8-yl]methyl]carbamate
CID 126666373
[(2S,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 97043073
N-[9-[(1S,3R,4R,5S)-4-hydroxy-1-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]purin-6-yl]benzamide
CID 10971004
[(2S,6R)-6-(6-benzamidopurin-9-yl)-4-propan-2-yl-2-[tri(propan-2-yl)silyloxymethyl]morpholin-2-yl]methyl benzoate
CID 151955226
N-[9-[(1S,5R,7R)-8-hydroxy-5-(hydroxymethyl)-2,6-dioxabicyclo[3.2.1]octan-7-yl]purin-6-yl]benzamide
CID 169316311
[(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-6-(methylamino)-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl methanesulfonate
CID 87122339
[(3aS,4R,6R,6aS)-4-(6-benzamidopurin-9-yl)-2,2-dioxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxathiol-6-yl]methyl benzoate
CID 51056054
[(2R,5R)-5-(6-benzamidopurin-9-yl)-4-benzoyloxy-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 51063309

Frequently Asked Questions

What is the IUPAC name of (1R,5R,7R,8S)-7-(6-benzamidopurin-9-yl)-5-(benzoyloxymethyl)-8-[(4-chlorophenyl)methoxy]-6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylic acid?
The IUPAC name of (1R,5R,7R,8S)-7-(6-benzamidopurin-9-yl)-5-(benzoyloxymethyl)-8-[(4-chlorophenyl)methoxy]-6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylic acid (CID 126666370) is (1R,5R,7R,8S)-7-(6-benzamidopurin-9-yl)-5-(benzoyloxymethyl)-8-[(4-chlorophenyl)methoxy]-6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylic acid.
What is the SMILES notation for (1R,5R,7R,8S)-7-(6-benzamidopurin-9-yl)-5-(benzoyloxymethyl)-8-[(4-chlorophenyl)methoxy]-6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylic acid?
The canonical SMILES for (1R,5R,7R,8S)-7-(6-benzamidopurin-9-yl)-5-(benzoyloxymethyl)-8-[(4-chlorophenyl)methoxy]-6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylic acid is O=C(Nc1ncnc2c1ncn2[C@@H]1O[C@@]2(COC(=O)c3ccccc3)CN(C(=O)O)C[C@@H]1[C@@H]2OCc1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of (1R,5R,7R,8S)-7-(6-benzamidopurin-9-yl)-5-(benzoyloxymethyl)-8-[(4-chlorophenyl)methoxy]-6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylic acid?
The InChIKey is JJXQUHVFYHMRBW-GKMOCDPKSA-N. The full InChI is InChI=1S/C34H29ClN6O7/c35-24-13-11-21(12-14-24)16-46-27-25-15-40(33(44)45)17-34(27,18-47-32(43)23-9-5-2-6-10-23)48-31(25)41-20-38-26-28(36-19-37-29(26)41)39-30(42)22-7-3-1-4-8-22/h1-14,19-20,25,27,31H,15-18H2,(H,44,45)(H,36,37,39,42)/t25-,27+,31-,34-/m1/s1.
What are the key properties of (1R,5R,7R,8S)-7-(6-benzamidopurin-9-yl)-5-(benzoyloxymethyl)-8-[(4-chlorophenyl)methoxy]-6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylic acid?
(1R,5R,7R,8S)-7-(6-benzamidopurin-9-yl)-5-(benzoyloxymethyl)-8-[(4-chlorophenyl)methoxy]-6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylic acid has a molecular weight of 669.09 g/mol, XLogP of 5.05, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,7R,8S)-7-(6-benzamidopurin-9-yl)-5-(benzoyloxymethyl)-8-[(4-chlorophenyl)methoxy]-6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylic acid is sourced from PubChem (CID 126666370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).