4-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-4-oxobutanoic acid

C56H53N5O11 — CID 136691182

IUPAC4-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-4-oxobutanoic acid
SMILESCOc1ccc(C(Nc2nc3c(ncn3[C@H]3C[C@H](OC(=O)CCC(=O)O)[C@@H](COC(c4ccccc4)(c4ccc(OC)cc4)c4ccc(OC)cc4)O3)c(=O)[nH]2)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C56H53N5O11/c1-66-42-23-15-37(16-24-42)55(36-11-7-5-8-12-36,38-17-25-43(67-2)26-18-38)60-54-58-52-51(53(65)59-54)57-35-61(52)48-33-46(72-50(64)32-31-49(62)63)47(71-48)34-70-56(39-13-9-6-10-14-39,40-19-27-44(68-3)28-20-40)41-21-29-45(69-4)30-22-41/h5-30,35,46-48H,31-34H2,1-4H3,(H,62,63)(H2,58,59,60,65)/t46-,47+,48+/m0/s1
InChIKeyMHYFEPLNWSUPGG-OFHDNNAJSA-N
MW972.06 g/mol
LogP8.63
Rot. Bonds20

About 4-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-4-oxobutanoic acid

4-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-4-oxobutanoic acid (PubChem CID 136691182) has the molecular formula C56H53N5O11 and a molecular weight of 972.06 g/mol. Its IUPAC name is 4-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-4-oxobutanoic acid
PubChem CID136691182
Molecular FormulaC56H53N5O11
Molecular Weight972.06 g/mol
Exact Mass971.37
IUPAC Name4-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-4-oxobutanoic acid
SMILESCOc1ccc(C(Nc2nc3c(ncn3[C@H]3C[C@H](OC(=O)CCC(=O)O)[C@@H](COC(c4ccccc4)(c4ccc(OC)cc4)c4ccc(OC)cc4)O3)c(=O)[nH]2)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C56H53N5O11/c1-66-42-23-15-37(16-24-42)55(36-11-7-5-8-12-36,38-17-25-43(67-2)26-18-38)60-54-58-52-51(53(65)59-54)57-35-61(52)48-33-46(72-50(64)32-31-49(62)63)47(71-48)34-70-56(39-13-9-6-10-14-39,40-19-27-44(68-3)28-20-40)41-21-29-45(69-4)30-22-41/h5-30,35,46-48H,31-34H2,1-4H3,(H,62,63)(H2,58,59,60,65)/t46-,47+,48+/m0/s1
InChIKeyMHYFEPLNWSUPGG-OFHDNNAJSA-N
XLogP8.63
TPSA194.58 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500972.06
LogP ≤ 58.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 4-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-4-oxobutanoic acid 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

4-[(2S,3R,5S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-4-oxobutanoic acid
CID 136690097
[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate
CID 135473076
[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 135442210
N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[methyl(phenylsulfanyl)phosphoryl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 136693311
[(2R,3S,5R)-2-[[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-methylphosphoryl]oxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate
CID 135453782
[(2R,3S,5R)-3-benzoyloxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methoxy-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-oxophosphanium
CID 138962904
9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[hydroxy(methyl)phosphinothioyl]oxyoxolan-2-yl]-2-(2-methylpropylamino)-1H-purin-6-one
CID 136741849
N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[methyl(methylselanyl)phosphoryl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 135469233
N-[9-[(2R,4S,5R)-4-hydroxy-5-[[(3-methoxyphenyl)-(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]benzamide
CID 137017662
9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-[(3-phenylphenyl)methylamino]-1H-purin-6-one
CID 135490547
4-[(2S,3R,5S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-4-oxobutanoic acid
CID 124929492
2-amino-9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[fluoro(methyl)phosphoryl]oxyoxolan-2-yl]-1H-purin-6-one
CID 136694667

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-4-oxobutanoic acid?
The IUPAC name of 4-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-4-oxobutanoic acid (CID 136691182) is 4-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-4-oxobutanoic acid.
What is the SMILES notation for 4-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-4-oxobutanoic acid?
The canonical SMILES for 4-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-4-oxobutanoic acid is COc1ccc(C(Nc2nc3c(ncn3[C@H]3C[C@H](OC(=O)CCC(=O)O)[C@@H](COC(c4ccccc4)(c4ccc(OC)cc4)c4ccc(OC)cc4)O3)c(=O)[nH]2)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 4-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-4-oxobutanoic acid?
The InChIKey is MHYFEPLNWSUPGG-OFHDNNAJSA-N. The full InChI is InChI=1S/C56H53N5O11/c1-66-42-23-15-37(16-24-42)55(36-11-7-5-8-12-36,38-17-25-43(67-2)26-18-38)60-54-58-52-51(53(65)59-54)57-35-61(52)48-33-46(72-50(64)32-31-49(62)63)47(71-48)34-70-56(39-13-9-6-10-14-39,40-19-27-44(68-3)28-20-40)41-21-29-45(69-4)30-22-41/h5-30,35,46-48H,31-34H2,1-4H3,(H,62,63)(H2,58,59,60,65)/t46-,47+,48+/m0/s1.
What are the key properties of 4-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-4-oxobutanoic acid?
4-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-4-oxobutanoic acid has a molecular weight of 972.06 g/mol, XLogP of 8.63, 20 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-4-oxobutanoic acid is sourced from PubChem (CID 136691182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).