[(2R,3R,4S)-2-(6-benzamido-6,7-dihydropurin-1-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] acetate

C29H33N5O11S2 — CID 87879168

IUPAC[(2R,3R,4S)-2-(6-benzamido-6,7-dihydropurin-1-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](N2C=Nc3nc[nH]c3C2NC(=O)c2ccccc2)OC(COS(C)(=O)=O)(COS(C)(=O)=O)[C@H]1OCc1ccccc1
InChIInChI=1S/C29H33N5O11S2/c1-19(35)44-23-24(41-14-20-10-6-4-7-11-20)29(15-42-46(2,37)38,16-43-47(3,39)40)45-28(23)34-18-32-25-22(30-17-31-25)26(34)33-27(36)21-12-8-5-9-13-21/h4-13,17-18,23-24,26,28H,14-16H2,1-3H3,(H,30,31)(H,33,36)/t23-,24+,26?,28-/m1/s1
InChIKeyNOAZSNIPGXPPFE-LOTHTAAMSA-N
MW691.74 g/mol
LogP1.38
Rot. Bonds13

About [(2R,3R,4S)-2-(6-benzamido-6,7-dihydropurin-1-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] acetate

[(2R,3R,4S)-2-(6-benzamido-6,7-dihydropurin-1-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] acetate (PubChem CID 87879168) has the molecular formula C29H33N5O11S2 and a molecular weight of 691.74 g/mol. Its IUPAC name is [(2R,3R,4S)-2-(6-benzamido-6,7-dihydropurin-1-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S)-2-(6-benzamido-6,7-dihydropurin-1-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] acetate
PubChem CID87879168
Molecular FormulaC29H33N5O11S2
Molecular Weight691.74 g/mol
Exact Mass691.16
IUPAC Name[(2R,3R,4S)-2-(6-benzamido-6,7-dihydropurin-1-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](N2C=Nc3nc[nH]c3C2NC(=O)c2ccccc2)OC(COS(C)(=O)=O)(COS(C)(=O)=O)[C@H]1OCc1ccccc1
InChIInChI=1S/C29H33N5O11S2/c1-19(35)44-23-24(41-14-20-10-6-4-7-11-20)29(15-42-46(2,37)38,16-43-47(3,39)40)45-28(23)34-18-32-25-22(30-17-31-25)26(34)33-27(36)21-12-8-5-9-13-21/h4-13,17-18,23-24,26,28H,14-16H2,1-3H3,(H,30,31)(H,33,36)/t23-,24+,26?,28-/m1/s1
InChIKeyNOAZSNIPGXPPFE-LOTHTAAMSA-N
XLogP1.38
TPSA204.88 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.74
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(2R,3R,4S)-2-(6-benzamido-6,7-dihydropurin-1-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3R,4R)-2-(2,4-dioxopyrimidin-1-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] acetate
CID 89183407
[(2S,3R,4S)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] acetate
CID 175155742
[(3S,5S)-2-acetyloxy-5-(methylsulfonyloxymethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
CID 58879645
[(2R,3R,4S,5R)-2-acetyloxy-5-(methylsulfonylmethyl)-5-(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] acetate
CID 87900993
[(2R,3S,4S)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] trifluoromethanesulfonate
CID 10974383
[(2S,3S,4R,5R)-4-acetyloxy-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolan-2-yl]methyl acetate
CID 20610781
[2-(4-benzamido-2-oxopyrimidin-1-yl)-5-(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
CID 170167606
[(3R,4R,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(methylsulfonyloxymethyl)-3-phenylmethoxyoxolan-2-yl]methyl methanesulfonate
CID 11664570
S-[(2R,3R,4R)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] ethanethioate
CID 10940958
[(2S,3S,5S)-2-acetyloxy-5-[(4-methylphenyl)sulfonyloxymethyl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
CID 58635815
[(2R,3S)-5,5-diethyl-2-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)-4-phenylmethoxyoxolan-3-yl] acetate
CID 88542484
[2-acetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(4-methylphenyl)sulfonyloxymethyl]-4-phenylmethoxyoxolan-3-yl] acetate
CID 23516185

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S)-2-(6-benzamido-6,7-dihydropurin-1-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] acetate?
The IUPAC name of [(2R,3R,4S)-2-(6-benzamido-6,7-dihydropurin-1-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] acetate (CID 87879168) is [(2R,3R,4S)-2-(6-benzamido-6,7-dihydropurin-1-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4S)-2-(6-benzamido-6,7-dihydropurin-1-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4S)-2-(6-benzamido-6,7-dihydropurin-1-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] acetate is CC(=O)O[C@H]1[C@H](N2C=Nc3nc[nH]c3C2NC(=O)c2ccccc2)OC(COS(C)(=O)=O)(COS(C)(=O)=O)[C@H]1OCc1ccccc1.
What is the InChIKey of [(2R,3R,4S)-2-(6-benzamido-6,7-dihydropurin-1-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] acetate?
The InChIKey is NOAZSNIPGXPPFE-LOTHTAAMSA-N. The full InChI is InChI=1S/C29H33N5O11S2/c1-19(35)44-23-24(41-14-20-10-6-4-7-11-20)29(15-42-46(2,37)38,16-43-47(3,39)40)45-28(23)34-18-32-25-22(30-17-31-25)26(34)33-27(36)21-12-8-5-9-13-21/h4-13,17-18,23-24,26,28H,14-16H2,1-3H3,(H,30,31)(H,33,36)/t23-,24+,26?,28-/m1/s1.
What are the key properties of [(2R,3R,4S)-2-(6-benzamido-6,7-dihydropurin-1-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] acetate?
[(2R,3R,4S)-2-(6-benzamido-6,7-dihydropurin-1-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] acetate has a molecular weight of 691.74 g/mol, XLogP of 1.38, 13 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S)-2-(6-benzamido-6,7-dihydropurin-1-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] acetate is sourced from PubChem (CID 87879168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).