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

C38H29N5O7S — CID 99653802

IUPAC[(2S,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-benzoyloxy-3-benzoylsulfanyloxolan-2-yl]methyl benzoate
SMILESO=C(Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COC(=O)c2ccccc2)[C@@H](SC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C38H29N5O7S/c44-34(24-13-5-1-6-14-24)42-32-29-33(40-22-39-32)43(23-41-29)35-30(50-37(46)26-17-9-3-10-18-26)31(51-38(47)27-19-11-4-12-20-27)28(49-35)21-48-36(45)25-15-7-2-8-16-25/h1-20,22-23,28,30-31,35H,21H2,(H,39,40,42,44)/t28-,30-,31+,35+/m0/s1
InChIKeyLTCYQNMBODKANE-PPAXEIQDSA-N
MW699.75 g/mol
LogP6.00
Rot. Bonds10

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

[(2S,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-benzoyloxy-3-benzoylsulfanyloxolan-2-yl]methyl benzoate (PubChem CID 99653802) has the molecular formula C38H29N5O7S and a molecular weight of 699.75 g/mol. Its IUPAC name is [(2S,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-benzoyloxy-3-benzoylsulfanyloxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2S,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-benzoyloxy-3-benzoylsulfanyloxolan-2-yl]methyl benzoate
PubChem CID99653802
Molecular FormulaC38H29N5O7S
Molecular Weight699.75 g/mol
Exact Mass699.18
IUPAC Name[(2S,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-benzoyloxy-3-benzoylsulfanyloxolan-2-yl]methyl benzoate
SMILESO=C(Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COC(=O)c2ccccc2)[C@@H](SC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C38H29N5O7S/c44-34(24-13-5-1-6-14-24)42-32-29-33(40-22-39-32)43(23-41-29)35-30(50-37(46)26-17-9-3-10-18-26)31(51-38(47)27-19-11-4-12-20-27)28(49-35)21-48-36(45)25-15-7-2-8-16-25/h1-20,22-23,28,30-31,35H,21H2,(H,39,40,42,44)/t28-,30-,31+,35+/m0/s1
InChIKeyLTCYQNMBODKANE-PPAXEIQDSA-N
XLogP6.00
TPSA151.60 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500699.75
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', '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
[(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,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
[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methyl 4-methylbenzoate
CID 23255486
[(2S,4R,5S)-5-(6-aminopurin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 59064291
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-[di(cyclobutyl)methylamino]purin-9-yl]oxolan-2-yl]methyl benzoate
CID 146628712
[(2R,3S,4R,5R)-3,4-dibenzoyloxy-5-(6-chloropurin-9-yl)oxolan-2-yl]methyl benzoate
CID 11050270
[(2S,3aR,4R,6R,6aR)-4-(6-benzamidopurin-9-yl)-2-diethoxyphosphoryl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate
CID 102438995
[(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 15576398
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-methylbenzoyl)amino]purin-9-yl]oxolan-2-yl]methyl 4-methylbenzoate
CID 23278061

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-benzoyloxy-3-benzoylsulfanyloxolan-2-yl]methyl benzoate?
The IUPAC name of [(2S,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-benzoyloxy-3-benzoylsulfanyloxolan-2-yl]methyl benzoate (CID 99653802) is [(2S,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-benzoyloxy-3-benzoylsulfanyloxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2S,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-benzoyloxy-3-benzoylsulfanyloxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2S,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-benzoyloxy-3-benzoylsulfanyloxolan-2-yl]methyl benzoate is O=C(Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COC(=O)c2ccccc2)[C@@H](SC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(2S,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-benzoyloxy-3-benzoylsulfanyloxolan-2-yl]methyl benzoate?
The InChIKey is LTCYQNMBODKANE-PPAXEIQDSA-N. The full InChI is InChI=1S/C38H29N5O7S/c44-34(24-13-5-1-6-14-24)42-32-29-33(40-22-39-32)43(23-41-29)35-30(50-37(46)26-17-9-3-10-18-26)31(51-38(47)27-19-11-4-12-20-27)28(49-35)21-48-36(45)25-15-7-2-8-16-25/h1-20,22-23,28,30-31,35H,21H2,(H,39,40,42,44)/t28-,30-,31+,35+/m0/s1.
What are the key properties of [(2S,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-benzoyloxy-3-benzoylsulfanyloxolan-2-yl]methyl benzoate?
[(2S,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-benzoyloxy-3-benzoylsulfanyloxolan-2-yl]methyl benzoate has a molecular weight of 699.75 g/mol, XLogP of 6.00, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-benzoyloxy-3-benzoylsulfanyloxolan-2-yl]methyl benzoate is sourced from PubChem (CID 99653802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).