(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

C52H50N6O5 — CID 21145699

IUPAC(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
SMILESCOc1ccc(C(Nc2ncnc3c2ncn3[C@@H]2O[C@H](C(O)C(c3ccccc3)(c3ccccc3)c3ccc(OC)cc3)[C@@H](O)C2N(C)C)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C52H50N6O5/c1-57(2)44-45(59)46(47(60)51(35-17-9-5-10-18-35,36-19-11-6-12-20-36)37-25-29-41(61-3)30-26-37)63-50(44)58-34-55-43-48(53-33-54-49(43)58)56-52(38-21-13-7-14-22-38,39-23-15-8-16-24-39)40-27-31-42(62-4)32-28-40/h5-34,44-47,50,59-60H,1-4H3,(H,53,54,56)/t44?,45-,46-,47?,50+/m0/s1
InChIKeyJQTWKFAGLKAIAR-HGRJCIDJSA-N
MW839.01 g/mol
LogP7.83
Rot. Bonds14

About (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

(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 (PubChem CID 21145699) has the molecular formula C52H50N6O5 and a molecular weight of 839.01 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID21145699
Molecular FormulaC52H50N6O5
Molecular Weight839.01 g/mol
Exact Mass838.38
IUPAC Name(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
SMILESCOc1ccc(C(Nc2ncnc3c2ncn3[C@@H]2O[C@H](C(O)C(c3ccccc3)(c3ccccc3)c3ccc(OC)cc3)[C@@H](O)C2N(C)C)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C52H50N6O5/c1-57(2)44-45(59)46(47(60)51(35-17-9-5-10-18-35,36-19-11-6-12-20-36)37-25-29-41(61-3)30-26-37)63-50(44)58-34-55-43-48(53-33-54-49(43)58)56-52(38-21-13-7-14-22-38,39-23-15-8-16-24-39)40-27-31-42(62-4)32-28-40/h5-34,44-47,50,59-60H,1-4H3,(H,53,54,56)/t44?,45-,46-,47?,50+/m0/s1
InChIKeyJQTWKFAGLKAIAR-HGRJCIDJSA-N
XLogP7.83
TPSA127.02 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500839.01
LogP ≤ 57.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (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 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)-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
(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
9-[(2R,5R)-5-ethyl-3,4-dimethyloxolan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine
CID 59637536
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
(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
(2R,3R,4R,5R)-2-(1-amino-2,2,2-triphenylethyl)-4-fluoro-5-[6-(methoxyamino)purin-9-yl]oxolan-3-ol
CID 87662441
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
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)-4-(dimethylamino)-2-[1-hydroxy-2-(4-methoxyphenyl)-2,2-diphenylethyl]-5-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]oxolan-3-ol?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(C(Nc2ncnc3c2ncn3[C@@H]2O[C@H](C(O)C(c3ccccc3)(c3ccccc3)c3ccc(OC)cc3)[C@@H](O)C2N(C)C)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (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?
The InChIKey is JQTWKFAGLKAIAR-HGRJCIDJSA-N. The full InChI is InChI=1S/C52H50N6O5/c1-57(2)44-45(59)46(47(60)51(35-17-9-5-10-18-35,36-19-11-6-12-20-36)37-25-29-41(61-3)30-26-37)63-50(44)58-34-55-43-48(53-33-54-49(43)58)56-52(38-21-13-7-14-22-38,39-23-15-8-16-24-39)40-27-31-42(62-4)32-28-40/h5-34,44-47,50,59-60H,1-4H3,(H,53,54,56)/t44?,45-,46-,47?,50+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 839.01 g/mol, XLogP of 7.83, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 21145699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).