(2R,3S,5R)-2-[1-hydroxy-2-(4-methoxyphenyl)-2,2-diphenylethyl]-5-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-(methylamino)oxolan-3-ol

C51H48N6O5 — CID 21145695

IUPAC(2R,3S,5R)-2-[1-hydroxy-2-(4-methoxyphenyl)-2,2-diphenylethyl]-5-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-(methylamino)oxolan-3-ol
SMILESCNC1[C@H](n2cnc3c(NC(c4ccccc4)(c4ccccc4)c4ccc(OC)cc4)ncnc32)O[C@H](C(O)C(c2ccccc2)(c2ccccc2)c2ccc(OC)cc2)[C@H]1O
InChIInChI=1S/C51H48N6O5/c1-52-42-44(58)45(46(59)50(34-16-8-4-9-17-34,35-18-10-5-11-19-35)36-24-28-40(60-2)29-25-36)62-49(42)57-33-55-43-47(53-32-54-48(43)57)56-51(37-20-12-6-13-21-37,38-22-14-7-15-23-38)39-26-30-41(61-3)31-27-39/h4-33,42,44-46,49,52,58-59H,1-3H3,(H,53,54,56)/t42?,44-,45-,46?,49+/m0/s1
InChIKeyQCQXOINIHBRJMO-SROWGVCUSA-N
MW824.98 g/mol
LogP7.49
Rot. Bonds14

About (2R,3S,5R)-2-[1-hydroxy-2-(4-methoxyphenyl)-2,2-diphenylethyl]-5-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-(methylamino)oxolan-3-ol

(2R,3S,5R)-2-[1-hydroxy-2-(4-methoxyphenyl)-2,2-diphenylethyl]-5-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-(methylamino)oxolan-3-ol (PubChem CID 21145695) has the molecular formula C51H48N6O5 and a molecular weight of 824.98 g/mol. Its IUPAC name is (2R,3S,5R)-2-[1-hydroxy-2-(4-methoxyphenyl)-2,2-diphenylethyl]-5-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-(methylamino)oxolan-3-ol.

Molecular Properties

Compound Name(2R,3S,5R)-2-[1-hydroxy-2-(4-methoxyphenyl)-2,2-diphenylethyl]-5-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-(methylamino)oxolan-3-ol
PubChem CID21145695
Molecular FormulaC51H48N6O5
Molecular Weight824.98 g/mol
Exact Mass824.37
IUPAC Name(2R,3S,5R)-2-[1-hydroxy-2-(4-methoxyphenyl)-2,2-diphenylethyl]-5-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-(methylamino)oxolan-3-ol
SMILESCNC1[C@H](n2cnc3c(NC(c4ccccc4)(c4ccccc4)c4ccc(OC)cc4)ncnc32)O[C@H](C(O)C(c2ccccc2)(c2ccccc2)c2ccc(OC)cc2)[C@H]1O
InChIInChI=1S/C51H48N6O5/c1-52-42-44(58)45(46(59)50(34-16-8-4-9-17-34,35-18-10-5-11-19-35)36-24-28-40(60-2)29-25-36)62-49(42)57-33-55-43-47(53-32-54-48(43)57)56-51(37-20-12-6-13-21-37,38-22-14-7-15-23-38)39-26-30-41(61-3)31-27-39/h4-33,42,44-46,49,52,58-59H,1-3H3,(H,53,54,56)/t42?,44-,45-,46?,49+/m0/s1
InChIKeyQCQXOINIHBRJMO-SROWGVCUSA-N
XLogP7.49
TPSA135.81 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500824.98
LogP ≤ 57.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2R,3S,5R)-2-[1-hydroxy-2-(4-methoxyphenyl)-2,2-diphenylethyl]-5-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-(methylamino)oxolan-3-ol 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,3S,5R)-4-(dimethylamino)-2-[1-hydroxy-2-(4-methoxyphenyl)-2,2-diphenylethyl]-5-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]oxolan-3-ol
CID 21145699
(2R,3R,5S)-5-[1-hydroxy-2-(4-methoxyphenyl)-2,2-diphenylethyl]-2-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-morpholin-4-yloxolan-3-ol
CID 21145682
N-[9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]purin-6-yl]benzamide
CID 57300392
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[1-hydroxy-2,2-bis(2-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]purin-6-yl]acetamide
CID 67281464
9-[(2R,5R)-5-ethyl-3,4-dimethyloxolan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine
CID 59637536
(2S,3S,5R)-2-(hydroxymethyl)-5-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]oxolan-3-ol
CID 21338227
[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-3-yl] methanesulfonate
CID 101029588
N-[9-[(2R,3R,4R,5R)-5-[2-(2,3-dimethoxyphenyl)-1-hydroxy-2,2-diphenylethyl]-4-hydroxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 53249237
(2R,3R,4R,5R)-2-(1-amino-2,2,2-triphenylethyl)-4-fluoro-5-[6-(methoxyamino)purin-9-yl]oxolan-3-ol
CID 87662441
9-[(2R,4S,5R)-5-ethyl-4-fluoro-3-[(4-methoxyphenyl)methoxy]oxolan-2-yl]-N-tritylpurin-6-amine
CID 159359412
9-[(2R,3R,4R,5R)-4-azido-3-ethoxy-5-ethyloxolan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine
CID 158524872
(2R,3S,4R,5R)-2-[[(2,3-dimethoxyphenyl)-diphenylmethoxy]methyl]-5-[6-[[(2,3-dimethoxyphenyl)-diphenylmethyl]amino]purin-9-yl]oxolane-3,4-diol
CID 139886209

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-2-[1-hydroxy-2-(4-methoxyphenyl)-2,2-diphenylethyl]-5-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-(methylamino)oxolan-3-ol?
The IUPAC name of (2R,3S,5R)-2-[1-hydroxy-2-(4-methoxyphenyl)-2,2-diphenylethyl]-5-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-(methylamino)oxolan-3-ol (CID 21145695) is (2R,3S,5R)-2-[1-hydroxy-2-(4-methoxyphenyl)-2,2-diphenylethyl]-5-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-(methylamino)oxolan-3-ol.
What is the SMILES notation for (2R,3S,5R)-2-[1-hydroxy-2-(4-methoxyphenyl)-2,2-diphenylethyl]-5-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-(methylamino)oxolan-3-ol?
The canonical SMILES for (2R,3S,5R)-2-[1-hydroxy-2-(4-methoxyphenyl)-2,2-diphenylethyl]-5-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-(methylamino)oxolan-3-ol is CNC1[C@H](n2cnc3c(NC(c4ccccc4)(c4ccccc4)c4ccc(OC)cc4)ncnc32)O[C@H](C(O)C(c2ccccc2)(c2ccccc2)c2ccc(OC)cc2)[C@H]1O.
What is the InChIKey of (2R,3S,5R)-2-[1-hydroxy-2-(4-methoxyphenyl)-2,2-diphenylethyl]-5-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-(methylamino)oxolan-3-ol?
The InChIKey is QCQXOINIHBRJMO-SROWGVCUSA-N. The full InChI is InChI=1S/C51H48N6O5/c1-52-42-44(58)45(46(59)50(34-16-8-4-9-17-34,35-18-10-5-11-19-35)36-24-28-40(60-2)29-25-36)62-49(42)57-33-55-43-47(53-32-54-48(43)57)56-51(37-20-12-6-13-21-37,38-22-14-7-15-23-38)39-26-30-41(61-3)31-27-39/h4-33,42,44-46,49,52,58-59H,1-3H3,(H,53,54,56)/t42?,44-,45-,46?,49+/m0/s1.
What are the key properties of (2R,3S,5R)-2-[1-hydroxy-2-(4-methoxyphenyl)-2,2-diphenylethyl]-5-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-(methylamino)oxolan-3-ol?
(2R,3S,5R)-2-[1-hydroxy-2-(4-methoxyphenyl)-2,2-diphenylethyl]-5-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-(methylamino)oxolan-3-ol has a molecular weight of 824.98 g/mol, XLogP of 7.49, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-2-[1-hydroxy-2-(4-methoxyphenyl)-2,2-diphenylethyl]-5-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-(methylamino)oxolan-3-ol is sourced from PubChem (CID 21145695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).