[(2S,3S,4R,5R)-5-(6-benzamidopurin-9-yl)-3,4-dibenzoyloxy-2-bromooxolan-2-yl]methyl benzoate

C38H28BrN5O8 — CID 101448910

IUPAC[(2S,3S,4R,5R)-5-(6-benzamidopurin-9-yl)-3,4-dibenzoyloxy-2-bromooxolan-2-yl]methyl benzoate
SMILESO=C(Nc1ncnc2c1ncn2[C@@H]1O[C@](Br)(COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C38H28BrN5O8/c39-38(21-49-35(46)25-15-7-2-8-16-25)30(51-37(48)27-19-11-4-12-20-27)29(50-36(47)26-17-9-3-10-18-26)34(52-38)44-23-42-28-31(40-22-41-32(28)44)43-33(45)24-13-5-1-6-14-24/h1-20,22-23,29-30,34H,21H2,(H,40,41,43,45)/t29-,30+,34-,38-/m1/s1
InChIKeyKHWZHXLBWGNKSB-IZLKNPQXSA-N
MW762.57 g/mol
LogP6.01
Rot. Bonds10

About [(2S,3S,4R,5R)-5-(6-benzamidopurin-9-yl)-3,4-dibenzoyloxy-2-bromooxolan-2-yl]methyl benzoate

[(2S,3S,4R,5R)-5-(6-benzamidopurin-9-yl)-3,4-dibenzoyloxy-2-bromooxolan-2-yl]methyl benzoate (PubChem CID 101448910) has the molecular formula C38H28BrN5O8 and a molecular weight of 762.57 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-5-(6-benzamidopurin-9-yl)-3,4-dibenzoyloxy-2-bromooxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2S,3S,4R,5R)-5-(6-benzamidopurin-9-yl)-3,4-dibenzoyloxy-2-bromooxolan-2-yl]methyl benzoate
PubChem CID101448910
Molecular FormulaC38H28BrN5O8
Molecular Weight762.57 g/mol
Exact Mass761.11
IUPAC Name[(2S,3S,4R,5R)-5-(6-benzamidopurin-9-yl)-3,4-dibenzoyloxy-2-bromooxolan-2-yl]methyl benzoate
SMILESO=C(Nc1ncnc2c1ncn2[C@@H]1O[C@](Br)(COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C38H28BrN5O8/c39-38(21-49-35(46)25-15-7-2-8-16-25)30(51-37(48)27-19-11-4-12-20-27)29(50-36(47)26-17-9-3-10-18-26)34(52-38)44-23-42-28-31(40-22-41-32(28)44)43-33(45)24-13-5-1-6-14-24/h1-20,22-23,29-30,34H,21H2,(H,40,41,43,45)/t29-,30+,34-,38-/m1/s1
InChIKeyKHWZHXLBWGNKSB-IZLKNPQXSA-N
XLogP6.01
TPSA160.83 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500762.57
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[(2S,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 97043073
[(2R,5R)-5-(6-benzamidopurin-9-yl)-4-benzoyloxy-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 51063309
[(2R,3S)-2-(6-benzamidopurin-9-yl)-4-oxooxolan-3-yl] benzoate
CID 71812556
[(2S,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-benzoyloxy-3-benzoylsulfanyloxolan-2-yl]methyl benzoate
CID 99653802
(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
[(2S,6R)-6-(6-benzamidopurin-9-yl)-4-propan-2-yl-2-[tri(propan-2-yl)silyloxymethyl]morpholin-2-yl]methyl benzoate
CID 151955226
[(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 15576398
[(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
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
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-benzamidopurin-9-yl)oxolan-2-yl]methyl acetate
CID 11785268
[(2R,5R)-5-(6-benzamidopurin-9-yl)-3-benzoyloxy-4-[(2R,5R)-3,4-diacetyloxy-5-[tri(propan-2-yl)silyloxymethyl]oxolan-2-yl]oxyoxolan-2-yl]methyl benzoate
CID 134952704
N-[9-[(2R,3S)-3-ethoxy-4-methyloxetan-2-yl]purin-6-yl]benzamide
CID 126703595

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-5-(6-benzamidopurin-9-yl)-3,4-dibenzoyloxy-2-bromooxolan-2-yl]methyl benzoate?
The IUPAC name of [(2S,3S,4R,5R)-5-(6-benzamidopurin-9-yl)-3,4-dibenzoyloxy-2-bromooxolan-2-yl]methyl benzoate (CID 101448910) is [(2S,3S,4R,5R)-5-(6-benzamidopurin-9-yl)-3,4-dibenzoyloxy-2-bromooxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2S,3S,4R,5R)-5-(6-benzamidopurin-9-yl)-3,4-dibenzoyloxy-2-bromooxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2S,3S,4R,5R)-5-(6-benzamidopurin-9-yl)-3,4-dibenzoyloxy-2-bromooxolan-2-yl]methyl benzoate is O=C(Nc1ncnc2c1ncn2[C@@H]1O[C@](Br)(COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(2S,3S,4R,5R)-5-(6-benzamidopurin-9-yl)-3,4-dibenzoyloxy-2-bromooxolan-2-yl]methyl benzoate?
The InChIKey is KHWZHXLBWGNKSB-IZLKNPQXSA-N. The full InChI is InChI=1S/C38H28BrN5O8/c39-38(21-49-35(46)25-15-7-2-8-16-25)30(51-37(48)27-19-11-4-12-20-27)29(50-36(47)26-17-9-3-10-18-26)34(52-38)44-23-42-28-31(40-22-41-32(28)44)43-33(45)24-13-5-1-6-14-24/h1-20,22-23,29-30,34H,21H2,(H,40,41,43,45)/t29-,30+,34-,38-/m1/s1.
What are the key properties of [(2S,3S,4R,5R)-5-(6-benzamidopurin-9-yl)-3,4-dibenzoyloxy-2-bromooxolan-2-yl]methyl benzoate?
[(2S,3S,4R,5R)-5-(6-benzamidopurin-9-yl)-3,4-dibenzoyloxy-2-bromooxolan-2-yl]methyl benzoate has a molecular weight of 762.57 g/mol, XLogP of 6.01, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R)-5-(6-benzamidopurin-9-yl)-3,4-dibenzoyloxy-2-bromooxolan-2-yl]methyl benzoate is sourced from PubChem (CID 101448910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).