[(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-6-(methylamino)-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl methanesulfonate

C27H28N6O7S — CID 87122339

IUPAC[(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-6-(methylamino)-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl methanesulfonate
SMILESCNC1O[C@H]2[C@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)O[C@]1(COS(C)(=O)=O)[C@H]2OCc1ccccc1
InChIInChI=1S/C27H28N6O7S/c1-28-26-27(14-38-41(2,35)36)21(37-13-17-9-5-3-6-10-17)20(39-26)25(40-27)33-16-31-19-22(29-15-30-23(19)33)32-24(34)18-11-7-4-8-12-18/h3-12,15-16,20-21,25-26,28H,13-14H2,1-2H3,(H,29,30,32,34)/t20-,21+,25-,26?,27-/m1/s1
InChIKeyCMEHKDRHTQDKIG-NCNRZHCSSA-N
MW580.62 g/mol
LogP1.85
Rot. Bonds10

About [(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-6-(methylamino)-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl methanesulfonate

[(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-6-(methylamino)-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl methanesulfonate (PubChem CID 87122339) has the molecular formula C27H28N6O7S and a molecular weight of 580.62 g/mol. Its IUPAC name is [(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-6-(methylamino)-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-6-(methylamino)-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl methanesulfonate
PubChem CID87122339
Molecular FormulaC27H28N6O7S
Molecular Weight580.62 g/mol
Exact Mass580.17
IUPAC Name[(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-6-(methylamino)-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl methanesulfonate
SMILESCNC1O[C@H]2[C@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)O[C@]1(COS(C)(=O)=O)[C@H]2OCc1ccccc1
InChIInChI=1S/C27H28N6O7S/c1-28-26-27(14-38-41(2,35)36)21(37-13-17-9-5-3-6-10-17)20(39-26)25(40-27)33-16-31-19-22(29-15-30-23(19)33)32-24(34)18-11-7-4-8-12-18/h3-12,15-16,20-21,25-26,28H,13-14H2,1-2H3,(H,29,30,32,34)/t20-,21+,25-,26?,27-/m1/s1
InChIKeyCMEHKDRHTQDKIG-NCNRZHCSSA-N
XLogP1.85
TPSA155.79 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.62
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

N-[9-[(2R,3S)-3-ethoxy-4-methyloxetan-2-yl]purin-6-yl]benzamide
CID 126703595
N-[9-[(4R,6R,6aS)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide
CID 160770893
N-[9-[(1R,3R,4S)-1-ethyl-7-methyl-6-methylidene-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide
CID 165004962
[(2R,3R,4R,5S)-2-(6-benzamidopurin-9-yl)-4,5-bis(phenylmethoxymethyl)oxolan-3-yl] acetate
CID 70364936
N-[9-[(3aR,4R,6S,6aS)-6-acetyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide
CID 122482841
N-[9-[(1S,5R,7R)-8-hydroxy-5-(hydroxymethyl)-2,6-dioxabicyclo[3.2.1]octan-7-yl]purin-6-yl]benzamide
CID 169316311
N-[9-[3-methoxy-5-(methoxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 90911609
N-[9-[(2R,3S,5R)-5-(dimethylphosphorylmethoxy)-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 159314215
[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(4-methoxyphenyl)methoxy]oxolan-3-yl] dibenzyl phosphate
CID 10898411
(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
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl](15N)benzamide
CID 11406153
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]purin-6-yl](15N)benzamide
CID 11079354

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-6-(methylamino)-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl methanesulfonate?
The IUPAC name of [(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) is [(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-6-(methylamino)-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl methanesulfonate.
What is the SMILES notation for [(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-6-(methylamino)-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl methanesulfonate?
The canonical SMILES for [(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-6-(methylamino)-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl methanesulfonate is CNC1O[C@H]2[C@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)O[C@]1(COS(C)(=O)=O)[C@H]2OCc1ccccc1.
What is the InChIKey of [(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-6-(methylamino)-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl methanesulfonate?
The InChIKey is CMEHKDRHTQDKIG-NCNRZHCSSA-N. The full InChI is InChI=1S/C27H28N6O7S/c1-28-26-27(14-38-41(2,35)36)21(37-13-17-9-5-3-6-10-17)20(39-26)25(40-27)33-16-31-19-22(29-15-30-23(19)33)32-24(34)18-11-7-4-8-12-18/h3-12,15-16,20-21,25-26,28H,13-14H2,1-2H3,(H,29,30,32,34)/t20-,21+,25-,26?,27-/m1/s1.
What are the key properties of [(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-6-(methylamino)-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl methanesulfonate?
[(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-6-(methylamino)-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl methanesulfonate has a molecular weight of 580.62 g/mol, XLogP of 1.85, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-6-(methylamino)-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl methanesulfonate is sourced from PubChem (CID 87122339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).