[(2S,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl] 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

C42H50N6O9 — CID 118074001

IUPAC[(2S,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl] 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCOc1ccc(C(OC[C@@H]2O[C@H](n3cnc4c(N)ncnc43)[C@H](OC(=O)C(CC(C)C)NC(=O)OC(C)(C)C)[C@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C42H50N6O9/c1-25(2)21-31(47-40(51)57-41(3,4)5)39(50)56-35-34(49)32(55-38(35)48-24-46-33-36(43)44-23-45-37(33)48)22-54-42(26-11-9-8-10-12-26,27-13-17-29(52-6)18-14-27)28-15-19-30(53-7)20-16-28/h8-20,23-25,31-32,34-35,38,49H,21-22H2,1-7H3,(H,47,51)(H2,43,44,45)/t31?,32-,34-,35+,38-/m0/s1
InChIKeyGBQQNSOSZYHVPR-DBQFSHKBSA-N
MW782.90 g/mol
LogP5.54
Rot. Bonds14

About [(2S,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl] 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

[(2S,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl] 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (PubChem CID 118074001) has the molecular formula C42H50N6O9 and a molecular weight of 782.90 g/mol. Its IUPAC name is [(2S,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl] 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

Molecular Properties

Compound Name[(2S,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl] 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
PubChem CID118074001
Molecular FormulaC42H50N6O9
Molecular Weight782.90 g/mol
Exact Mass782.36
IUPAC Name[(2S,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl] 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCOc1ccc(C(OC[C@@H]2O[C@H](n3cnc4c(N)ncnc43)[C@H](OC(=O)C(CC(C)C)NC(=O)OC(C)(C)C)[C@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C42H50N6O9/c1-25(2)21-31(47-40(51)57-41(3,4)5)39(50)56-35-34(49)32(55-38(35)48-24-46-33-36(43)44-23-45-37(33)48)22-54-42(26-11-9-8-10-12-26,27-13-17-29(52-6)18-14-27)28-15-19-30(53-7)20-16-28/h8-20,23-25,31-32,34-35,38,49H,21-22H2,1-7H3,(H,47,51)(H2,43,44,45)/t31?,32-,34-,35+,38-/m0/s1
InChIKeyGBQQNSOSZYHVPR-DBQFSHKBSA-N
XLogP5.54
TPSA191.40 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500782.90
LogP ≤ 55.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze [(2S,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl] 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate with MolForge

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Related Compounds

[(2R,3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl] N-phenylcarbamate
CID 66842606
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[(3-methoxyphenyl)-diphenylmethoxy]methyl]oxolane-3,4-diol
CID 23543114
N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-(2-tritylsulfanylethoxy)oxolan-2-yl]purin-6-yl]-2-methylpropanamide
CID 11320559
N-[9-[(2R,3S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 99650396
(2S,3R,5S)-5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-ol
CID 124929697
2-trimethylsilylethyl N-[[6-amino-9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]methyl]carbamate
CID 151979938
2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[6-(methylamino)purin-9-yl]oxolan-3-ol
CID 155898713
(2R,3S,4S,5R)-5-[6-(benzylamino)purin-9-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-prop-2-ynoxyoxolan-3-ol
CID 11981221
3-[(2R,5R)-2-(6-acetamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl]oxy-N-methylpropanamide
CID 70994804
(2R,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-ol
CID 67203435
N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2-cyanoethoxy)-4-hydroxyoxolan-2-yl]purin-6-yl]-2-phenoxyacetamide
CID 101439016
N-[2-[[(2R,3R,4S,5R)-2-(6-acetamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl]oxymethoxy]ethyl]-2,2,2-trifluoroacetamide
CID 170318633

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl] 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The IUPAC name of [(2S,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl] 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (CID 118074001) is [(2S,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl] 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.
What is the SMILES notation for [(2S,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl] 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The canonical SMILES for [(2S,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl] 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is COc1ccc(C(OC[C@@H]2O[C@H](n3cnc4c(N)ncnc43)[C@H](OC(=O)C(CC(C)C)NC(=O)OC(C)(C)C)[C@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of [(2S,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl] 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The InChIKey is GBQQNSOSZYHVPR-DBQFSHKBSA-N. The full InChI is InChI=1S/C42H50N6O9/c1-25(2)21-31(47-40(51)57-41(3,4)5)39(50)56-35-34(49)32(55-38(35)48-24-46-33-36(43)44-23-45-37(33)48)22-54-42(26-11-9-8-10-12-26,27-13-17-29(52-6)18-14-27)28-15-19-30(53-7)20-16-28/h8-20,23-25,31-32,34-35,38,49H,21-22H2,1-7H3,(H,47,51)(H2,43,44,45)/t31?,32-,34-,35+,38-/m0/s1.
What are the key properties of [(2S,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl] 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
[(2S,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl] 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate has a molecular weight of 782.90 g/mol, XLogP of 5.54, 14 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl] 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is sourced from PubChem (CID 118074001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).