[(2S,3S,4R,5R)-4-benzoyloxy-2-[bis(methylsulfanyl)methyl]-5-[6-(dibenzoylamino)purin-9-yl]oxolan-3-yl] benzoate

C40H33N5O7S2 — CID 23253575

IUPAC[(2S,3S,4R,5R)-4-benzoyloxy-2-[bis(methylsulfanyl)methyl]-5-[6-(dibenzoylamino)purin-9-yl]oxolan-3-yl] benzoate
SMILESCSC(SC)[C@H]1O[C@@H](n2cnc3c(N(C(=O)c4ccccc4)C(=O)c4ccccc4)ncnc32)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C40H33N5O7S2/c1-53-40(54-2)32-30(51-38(48)27-19-11-5-12-20-27)31(52-39(49)28-21-13-6-14-22-28)37(50-32)44-24-43-29-33(44)41-23-42-34(29)45(35(46)25-15-7-3-8-16-25)36(47)26-17-9-4-10-18-26/h3-24,30-32,37,40H,1-2H3/t30-,31+,32-,37+/m0/s1
InChIKeyCOGWAWGRMFRIKE-AWYYSMRRSA-N
MW759.87 g/mol
LogP6.71
Rot. Bonds11

About [(2S,3S,4R,5R)-4-benzoyloxy-2-[bis(methylsulfanyl)methyl]-5-[6-(dibenzoylamino)purin-9-yl]oxolan-3-yl] benzoate

[(2S,3S,4R,5R)-4-benzoyloxy-2-[bis(methylsulfanyl)methyl]-5-[6-(dibenzoylamino)purin-9-yl]oxolan-3-yl] benzoate (PubChem CID 23253575) has the molecular formula C40H33N5O7S2 and a molecular weight of 759.87 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-4-benzoyloxy-2-[bis(methylsulfanyl)methyl]-5-[6-(dibenzoylamino)purin-9-yl]oxolan-3-yl] benzoate.

Molecular Properties

Compound Name[(2S,3S,4R,5R)-4-benzoyloxy-2-[bis(methylsulfanyl)methyl]-5-[6-(dibenzoylamino)purin-9-yl]oxolan-3-yl] benzoate
PubChem CID23253575
Molecular FormulaC40H33N5O7S2
Molecular Weight759.87 g/mol
Exact Mass759.18
IUPAC Name[(2S,3S,4R,5R)-4-benzoyloxy-2-[bis(methylsulfanyl)methyl]-5-[6-(dibenzoylamino)purin-9-yl]oxolan-3-yl] benzoate
SMILESCSC(SC)[C@H]1O[C@@H](n2cnc3c(N(C(=O)c4ccccc4)C(=O)c4ccccc4)ncnc32)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C40H33N5O7S2/c1-53-40(54-2)32-30(51-38(48)27-19-11-5-12-20-27)31(52-39(49)28-21-13-6-14-22-28)37(50-32)44-24-43-29-33(44)41-23-42-34(29)45(35(46)25-15-7-3-8-16-25)36(47)26-17-9-4-10-18-26/h3-24,30-32,37,40H,1-2H3/t30-,31+,32-,37+/m0/s1
InChIKeyCOGWAWGRMFRIKE-AWYYSMRRSA-N
XLogP6.71
TPSA142.81 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500759.87
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4R,5R)-4-benzoyloxy-5-[6-(dibenzoylamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 11479468
N-[9-[(3aR,4R,6S,6aS)-6-(difluoromethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-N-benzoylbenzamide
CID 57189655
CID 88580409
CID 88580409
[(2S,5R)-5-[6-(dibenzoylamino)purin-9-yl]oxolan-2-yl]methyl benzoate
CID 71130637
[(2R,3R,4S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-(dibenzoylamino)purin-9-yl]-4-fluorooxolan-3-yl] benzoate
CID 146403433
N-benzoyl-N-[9-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-4-methyloxolan-2-yl]purin-6-yl]benzamide
CID 174151397
[(1S)-1-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(6-chloropurin-9-yl)oxolan-2-yl]ethyl] 4-nitrobenzoate
CID 87156595
[(2S,4R,5S)-5-(6-aminopurin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 59064291
[(2R,3R,4S,5R)-3,4-dibenzoyloxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl benzoate
CID 15115667
[(2R,3S,4R,5R)-3,4-dibenzoyloxy-5-(6-chloropurin-9-yl)oxolan-2-yl]methyl benzoate
CID 11050270
N-benzoyl-N-[9-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 135313862
N-[9-[(3aR,4R,6S,6aS)-6-formyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-N-benzoylbenzamide
CID 14523687

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-4-benzoyloxy-2-[bis(methylsulfanyl)methyl]-5-[6-(dibenzoylamino)purin-9-yl]oxolan-3-yl] benzoate?
The IUPAC name of [(2S,3S,4R,5R)-4-benzoyloxy-2-[bis(methylsulfanyl)methyl]-5-[6-(dibenzoylamino)purin-9-yl]oxolan-3-yl] benzoate (CID 23253575) is [(2S,3S,4R,5R)-4-benzoyloxy-2-[bis(methylsulfanyl)methyl]-5-[6-(dibenzoylamino)purin-9-yl]oxolan-3-yl] benzoate.
What is the SMILES notation for [(2S,3S,4R,5R)-4-benzoyloxy-2-[bis(methylsulfanyl)methyl]-5-[6-(dibenzoylamino)purin-9-yl]oxolan-3-yl] benzoate?
The canonical SMILES for [(2S,3S,4R,5R)-4-benzoyloxy-2-[bis(methylsulfanyl)methyl]-5-[6-(dibenzoylamino)purin-9-yl]oxolan-3-yl] benzoate is CSC(SC)[C@H]1O[C@@H](n2cnc3c(N(C(=O)c4ccccc4)C(=O)c4ccccc4)ncnc32)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2S,3S,4R,5R)-4-benzoyloxy-2-[bis(methylsulfanyl)methyl]-5-[6-(dibenzoylamino)purin-9-yl]oxolan-3-yl] benzoate?
The InChIKey is COGWAWGRMFRIKE-AWYYSMRRSA-N. The full InChI is InChI=1S/C40H33N5O7S2/c1-53-40(54-2)32-30(51-38(48)27-19-11-5-12-20-27)31(52-39(49)28-21-13-6-14-22-28)37(50-32)44-24-43-29-33(44)41-23-42-34(29)45(35(46)25-15-7-3-8-16-25)36(47)26-17-9-4-10-18-26/h3-24,30-32,37,40H,1-2H3/t30-,31+,32-,37+/m0/s1.
What are the key properties of [(2S,3S,4R,5R)-4-benzoyloxy-2-[bis(methylsulfanyl)methyl]-5-[6-(dibenzoylamino)purin-9-yl]oxolan-3-yl] benzoate?
[(2S,3S,4R,5R)-4-benzoyloxy-2-[bis(methylsulfanyl)methyl]-5-[6-(dibenzoylamino)purin-9-yl]oxolan-3-yl] benzoate has a molecular weight of 759.87 g/mol, XLogP of 6.71, 11 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R)-4-benzoyloxy-2-[bis(methylsulfanyl)methyl]-5-[6-(dibenzoylamino)purin-9-yl]oxolan-3-yl] benzoate is sourced from PubChem (CID 23253575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).