[(2R,4S,5R)-4-acetyloxy-5-(6-benzamidopurin-9-yl)-2-[(2S)-2-[[benzyl(phenylmethoxycarbonyl)amino]methyl]-5-[(4-tert-butylphenyl)carbamoylamino]pentyl]oxolan-3-yl] acetate

C52H58N8O9 — CID 140703817

IUPAC[(2R,4S,5R)-4-acetyloxy-5-(6-benzamidopurin-9-yl)-2-[(2S)-2-[[benzyl(phenylmethoxycarbonyl)amino]methyl]-5-[(4-tert-butylphenyl)carbamoylamino]pentyl]oxolan-3-yl] acetate
SMILESCC(=O)OC1[C@@H](C[C@H](CCCNC(=O)Nc2ccc(C(C)(C)C)cc2)CN(Cc2ccccc2)C(=O)OCc2ccccc2)O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H]1OC(C)=O
InChIInChI=1S/C52H58N8O9/c1-34(61)67-44-42(69-49(45(44)68-35(2)62)60-33-56-43-46(54-32-55-47(43)60)58-48(63)39-21-13-8-14-22-39)28-38(20-15-27-53-50(64)57-41-25-23-40(24-26-41)52(3,4)5)30-59(29-36-16-9-6-10-17-36)51(65)66-31-37-18-11-7-12-19-37/h6-14,16-19,21-26,32-33,38,42,44-45,49H,15,20,27-31H2,1-5H3,(H2,53,57,64)(H,54,55,58,63)/t38-,42+,44?,45-,49+/m0/s1
InChIKeyHILWIJOOKIUQBX-PWUGEJLKSA-N
MW939.08 g/mol
LogP8.58
Rot. Bonds18

About [(2R,4S,5R)-4-acetyloxy-5-(6-benzamidopurin-9-yl)-2-[(2S)-2-[[benzyl(phenylmethoxycarbonyl)amino]methyl]-5-[(4-tert-butylphenyl)carbamoylamino]pentyl]oxolan-3-yl] acetate

[(2R,4S,5R)-4-acetyloxy-5-(6-benzamidopurin-9-yl)-2-[(2S)-2-[[benzyl(phenylmethoxycarbonyl)amino]methyl]-5-[(4-tert-butylphenyl)carbamoylamino]pentyl]oxolan-3-yl] acetate (PubChem CID 140703817) has the molecular formula C52H58N8O9 and a molecular weight of 939.08 g/mol. Its IUPAC name is [(2R,4S,5R)-4-acetyloxy-5-(6-benzamidopurin-9-yl)-2-[(2S)-2-[[benzyl(phenylmethoxycarbonyl)amino]methyl]-5-[(4-tert-butylphenyl)carbamoylamino]pentyl]oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,4S,5R)-4-acetyloxy-5-(6-benzamidopurin-9-yl)-2-[(2S)-2-[[benzyl(phenylmethoxycarbonyl)amino]methyl]-5-[(4-tert-butylphenyl)carbamoylamino]pentyl]oxolan-3-yl] acetate
PubChem CID140703817
Molecular FormulaC52H58N8O9
Molecular Weight939.08 g/mol
Exact Mass938.43
IUPAC Name[(2R,4S,5R)-4-acetyloxy-5-(6-benzamidopurin-9-yl)-2-[(2S)-2-[[benzyl(phenylmethoxycarbonyl)amino]methyl]-5-[(4-tert-butylphenyl)carbamoylamino]pentyl]oxolan-3-yl] acetate
SMILESCC(=O)OC1[C@@H](C[C@H](CCCNC(=O)Nc2ccc(C(C)(C)C)cc2)CN(Cc2ccccc2)C(=O)OCc2ccccc2)O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H]1OC(C)=O
InChIInChI=1S/C52H58N8O9/c1-34(61)67-44-42(69-49(45(44)68-35(2)62)60-33-56-43-46(54-32-55-47(43)60)58-48(63)39-21-13-8-14-22-39)28-38(20-15-27-53-50(64)57-41-25-23-40(24-26-41)52(3,4)5)30-59(29-36-16-9-6-10-17-36)51(65)66-31-37-18-11-7-12-19-37/h6-14,16-19,21-26,32-33,38,42,44-45,49H,15,20,27-31H2,1-5H3,(H2,53,57,64)(H,54,55,58,63)/t38-,42+,44?,45-,49+/m0/s1
InChIKeyHILWIJOOKIUQBX-PWUGEJLKSA-N
XLogP8.58
TPSA205.20 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500939.08
LogP ≤ 58.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(2R,4S,5R)-4-acetyloxy-5-(6-benzamidopurin-9-yl)-2-[(2S)-2-[[benzyl(phenylmethoxycarbonyl)amino]methyl]-5-[(4-tert-butylphenyl)carbamoylamino]pentyl]oxolan-3-yl] acetate with MolForge

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Related Compounds

4-[({[(2-{[(6-[(2,2-diphenylethyl)amino]-9-[(2R,3R,4S,5S)-5-[(ethylamino)carbonyl]-3,4-dihydroxytetrahydro-2-furanyl}-9H-purin-2-yl)carbonyl]amino}ethyl)amino]carbonyl]-amino)methyl]benzoic Acid
CID 10305890
(2S,3S,4R,5R)-5-[6-amino-2-[2-[4-[(3,5-ditert-butylbenzoyl)amino]phenyl]ethylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 57384287
(2S,3S,4R,5R)-5-[2-[2-[4-[(3,5-ditert-butylbenzoyl)amino]phenyl]ethylamino]-6-(2,2-diphenylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 57384543
(2S,3S,4R,5R)-5-[2-[2-[4-[(3,5-ditert-butyl-4-hydroxybenzoyl)amino]phenyl]ethylamino]-6-(2,2-diphenylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 57384544
2-(Dimethylamino)ethyl 4-[[2-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-9-methylpurin-6-yl]amino]benzoate
CID 90656054
4-[4-[2-[[6-amino-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]piperazin-1-yl]benzoic acid
CID 118734353
(2S,5S)-2-amino-5-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-benzamidopurin-9-yl)oxolan-2-yl]methyl]-6-(diaminomethylideneamino)hexanoic acid
CID 132507781
methyl (2R)-2-[[(E)-3-[(2R,3S,4R,5R)-5-(6-benzamidopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]prop-2-enoyl]amino]-3-phenylpropanoate
CID 51361635
(2S,3S,4R,5R)-5-[2-[2-[4-[(3,5-ditert-butyl-4-hydroxybenzoyl)amino]phenyl]ethylamino]-6-(2,2-diphenylethylamino)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 57387822
[(2R,3R,4R,5R)-5-[6-amino-2-(hydroxyamino)purin-9-yl]-3,4-dibenzoyloxy-4-methyloxolan-2-yl]methyl benzoate
CID 57392789
[4-Benzoyloxy-5-[2-chloro-6-[(3-iodobenzoyl)amino]purin-9-yl]-2-(methylcarbamoyl)oxolan-3-yl] benzoate
CID 44293556
N-[9-[(2R,3R,4S,5R)-5-[3-(2,2-diphenylethylamino)-3-oxopropyl]-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 51361610

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-4-acetyloxy-5-(6-benzamidopurin-9-yl)-2-[(2S)-2-[[benzyl(phenylmethoxycarbonyl)amino]methyl]-5-[(4-tert-butylphenyl)carbamoylamino]pentyl]oxolan-3-yl] acetate?
The IUPAC name of [(2R,4S,5R)-4-acetyloxy-5-(6-benzamidopurin-9-yl)-2-[(2S)-2-[[benzyl(phenylmethoxycarbonyl)amino]methyl]-5-[(4-tert-butylphenyl)carbamoylamino]pentyl]oxolan-3-yl] acetate (CID 140703817) is [(2R,4S,5R)-4-acetyloxy-5-(6-benzamidopurin-9-yl)-2-[(2S)-2-[[benzyl(phenylmethoxycarbonyl)amino]methyl]-5-[(4-tert-butylphenyl)carbamoylamino]pentyl]oxolan-3-yl] acetate.
What is the SMILES notation for [(2R,4S,5R)-4-acetyloxy-5-(6-benzamidopurin-9-yl)-2-[(2S)-2-[[benzyl(phenylmethoxycarbonyl)amino]methyl]-5-[(4-tert-butylphenyl)carbamoylamino]pentyl]oxolan-3-yl] acetate?
The canonical SMILES for [(2R,4S,5R)-4-acetyloxy-5-(6-benzamidopurin-9-yl)-2-[(2S)-2-[[benzyl(phenylmethoxycarbonyl)amino]methyl]-5-[(4-tert-butylphenyl)carbamoylamino]pentyl]oxolan-3-yl] acetate is CC(=O)OC1[C@@H](C[C@H](CCCNC(=O)Nc2ccc(C(C)(C)C)cc2)CN(Cc2ccccc2)C(=O)OCc2ccccc2)O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,4S,5R)-4-acetyloxy-5-(6-benzamidopurin-9-yl)-2-[(2S)-2-[[benzyl(phenylmethoxycarbonyl)amino]methyl]-5-[(4-tert-butylphenyl)carbamoylamino]pentyl]oxolan-3-yl] acetate?
The InChIKey is HILWIJOOKIUQBX-PWUGEJLKSA-N. The full InChI is InChI=1S/C52H58N8O9/c1-34(61)67-44-42(69-49(45(44)68-35(2)62)60-33-56-43-46(54-32-55-47(43)60)58-48(63)39-21-13-8-14-22-39)28-38(20-15-27-53-50(64)57-41-25-23-40(24-26-41)52(3,4)5)30-59(29-36-16-9-6-10-17-36)51(65)66-31-37-18-11-7-12-19-37/h6-14,16-19,21-26,32-33,38,42,44-45,49H,15,20,27-31H2,1-5H3,(H2,53,57,64)(H,54,55,58,63)/t38-,42+,44?,45-,49+/m0/s1.
What are the key properties of [(2R,4S,5R)-4-acetyloxy-5-(6-benzamidopurin-9-yl)-2-[(2S)-2-[[benzyl(phenylmethoxycarbonyl)amino]methyl]-5-[(4-tert-butylphenyl)carbamoylamino]pentyl]oxolan-3-yl] acetate?
[(2R,4S,5R)-4-acetyloxy-5-(6-benzamidopurin-9-yl)-2-[(2S)-2-[[benzyl(phenylmethoxycarbonyl)amino]methyl]-5-[(4-tert-butylphenyl)carbamoylamino]pentyl]oxolan-3-yl] acetate has a molecular weight of 939.08 g/mol, XLogP of 8.58, 18 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5R)-4-acetyloxy-5-(6-benzamidopurin-9-yl)-2-[(2S)-2-[[benzyl(phenylmethoxycarbonyl)amino]methyl]-5-[(4-tert-butylphenyl)carbamoylamino]pentyl]oxolan-3-yl] acetate is sourced from PubChem (CID 140703817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).