(2R,3S,4R,5R)-2-[[(2,3-dimethoxyphenyl)-diphenylmethoxy]methyl]-5-[6-[[(2,3-dimethoxyphenyl)-diphenylmethyl]amino]purin-9-yl]oxolane-3,4-diol

C52H49N5O8 — CID 139886209

IUPAC(2R,3S,4R,5R)-2-[[(2,3-dimethoxyphenyl)-diphenylmethoxy]methyl]-5-[6-[[(2,3-dimethoxyphenyl)-diphenylmethyl]amino]purin-9-yl]oxolane-3,4-diol
SMILESCOc1cccc(C(Nc2ncnc3c2ncn3[C@@H]2O[C@H](COC(c3ccccc3)(c3ccccc3)c3cccc(OC)c3OC)[C@@H](O)[C@H]2O)(c2ccccc2)c2ccccc2)c1OC
InChIInChI=1S/C52H49N5O8/c1-60-40-29-17-27-38(46(40)62-3)51(34-19-9-5-10-20-34,35-21-11-6-12-22-35)56-48-43-49(54-32-53-48)57(33-55-43)50-45(59)44(58)42(65-50)31-64-52(36-23-13-7-14-24-36,37-25-15-8-16-26-37)39-28-18-30-41(61-2)47(39)63-4/h5-30,32-33,42,44-45,50,58-59H,31H2,1-4H3,(H,53,54,56)/t42-,44-,45-,50-/m1/s1
InChIKeyINCAKMJPJWLBEI-HWIJQJHWSA-N
MW871.99 g/mol
LogP7.89
Rot. Bonds16

About (2R,3S,4R,5R)-2-[[(2,3-dimethoxyphenyl)-diphenylmethoxy]methyl]-5-[6-[[(2,3-dimethoxyphenyl)-diphenylmethyl]amino]purin-9-yl]oxolane-3,4-diol

(2R,3S,4R,5R)-2-[[(2,3-dimethoxyphenyl)-diphenylmethoxy]methyl]-5-[6-[[(2,3-dimethoxyphenyl)-diphenylmethyl]amino]purin-9-yl]oxolane-3,4-diol (PubChem CID 139886209) has the molecular formula C52H49N5O8 and a molecular weight of 871.99 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-[[(2,3-dimethoxyphenyl)-diphenylmethoxy]methyl]-5-[6-[[(2,3-dimethoxyphenyl)-diphenylmethyl]amino]purin-9-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-[[(2,3-dimethoxyphenyl)-diphenylmethoxy]methyl]-5-[6-[[(2,3-dimethoxyphenyl)-diphenylmethyl]amino]purin-9-yl]oxolane-3,4-diol
PubChem CID139886209
Molecular FormulaC52H49N5O8
Molecular Weight871.99 g/mol
Exact Mass871.36
IUPAC Name(2R,3S,4R,5R)-2-[[(2,3-dimethoxyphenyl)-diphenylmethoxy]methyl]-5-[6-[[(2,3-dimethoxyphenyl)-diphenylmethyl]amino]purin-9-yl]oxolane-3,4-diol
SMILESCOc1cccc(C(Nc2ncnc3c2ncn3[C@@H]2O[C@H](COC(c3ccccc3)(c3ccccc3)c3cccc(OC)c3OC)[C@@H](O)[C@H]2O)(c2ccccc2)c2ccccc2)c1OC
InChIInChI=1S/C52H49N5O8/c1-60-40-29-17-27-38(46(40)62-3)51(34-19-9-5-10-20-34,35-21-11-6-12-22-35)56-48-43-49(54-32-53-48)57(33-55-43)50-45(59)44(58)42(65-50)31-64-52(36-23-13-7-14-24-36,37-25-15-8-16-26-37)39-28-18-30-41(61-2)47(39)63-4/h5-30,32-33,42,44-45,50,58-59H,31H2,1-4H3,(H,53,54,56)/t42-,44-,45-,50-/m1/s1
InChIKeyINCAKMJPJWLBEI-HWIJQJHWSA-N
XLogP7.89
TPSA151.47 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500871.99
LogP ≤ 57.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (2R,3S,4R,5R)-2-[[(2,3-dimethoxyphenyl)-diphenylmethoxy]methyl]-5-[6-[[(2,3-dimethoxyphenyl)-diphenylmethyl]amino]purin-9-yl]oxolane-3,4-diol 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

2-[(2R,3R,4R,5R)-4-(carboxymethyl)-5-[6-(tritylamino)purin-9-yl]-2-(trityloxymethyl)oxolan-3-yl]acetic acid
CID 172710212
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[(3-methoxyphenyl)-diphenylmethoxy]methyl]oxolane-3,4-diol
CID 23543114
N-[9-[(2R,3R,4S,5R)-5-[[(4,4-dimethoxycyclohexa-1,5-dien-1-yl)-(2-fluorophenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 140552355
N-[9-[(2R,3S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 99650396
2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[6-(methylamino)purin-9-yl]oxolan-3-ol
CID 155898713
2-[2-[(2R,3R,4R,5R)-5-[6-(tritylamino)purin-9-yl]-4-trityloxy-2-(trityloxymethyl)oxolan-3-yl]oxyethoxy]ethanol
CID 23257034
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
N-[9-[(2R,3S,4R,5R)-4-fluoro-3-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]purin-6-yl]benzamide
CID 14805376
N-[9-[(2R,3S,4R,5R)-3-hydroxy-4-iodo-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]purin-6-yl]benzamide
CID 14805360
N-[9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-3-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 172642379
N-[9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-4-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 127258200
(2R,3R,4S,5R)-2-[6-[(2-hydroxy-2,2-diphenylethyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 70419604

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-[[(2,3-dimethoxyphenyl)-diphenylmethoxy]methyl]-5-[6-[[(2,3-dimethoxyphenyl)-diphenylmethyl]amino]purin-9-yl]oxolane-3,4-diol?
The IUPAC name of (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) is (2R,3S,4R,5R)-2-[[(2,3-dimethoxyphenyl)-diphenylmethoxy]methyl]-5-[6-[[(2,3-dimethoxyphenyl)-diphenylmethyl]amino]purin-9-yl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R)-2-[[(2,3-dimethoxyphenyl)-diphenylmethoxy]methyl]-5-[6-[[(2,3-dimethoxyphenyl)-diphenylmethyl]amino]purin-9-yl]oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-2-[[(2,3-dimethoxyphenyl)-diphenylmethoxy]methyl]-5-[6-[[(2,3-dimethoxyphenyl)-diphenylmethyl]amino]purin-9-yl]oxolane-3,4-diol is COc1cccc(C(Nc2ncnc3c2ncn3[C@@H]2O[C@H](COC(c3ccccc3)(c3ccccc3)c3cccc(OC)c3OC)[C@@H](O)[C@H]2O)(c2ccccc2)c2ccccc2)c1OC.
What is the InChIKey of (2R,3S,4R,5R)-2-[[(2,3-dimethoxyphenyl)-diphenylmethoxy]methyl]-5-[6-[[(2,3-dimethoxyphenyl)-diphenylmethyl]amino]purin-9-yl]oxolane-3,4-diol?
The InChIKey is INCAKMJPJWLBEI-HWIJQJHWSA-N. The full InChI is InChI=1S/C52H49N5O8/c1-60-40-29-17-27-38(46(40)62-3)51(34-19-9-5-10-20-34,35-21-11-6-12-22-35)56-48-43-49(54-32-53-48)57(33-55-43)50-45(59)44(58)42(65-50)31-64-52(36-23-13-7-14-24-36,37-25-15-8-16-26-37)39-28-18-30-41(61-2)47(39)63-4/h5-30,32-33,42,44-45,50,58-59H,31H2,1-4H3,(H,53,54,56)/t42-,44-,45-,50-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2-[[(2,3-dimethoxyphenyl)-diphenylmethoxy]methyl]-5-[6-[[(2,3-dimethoxyphenyl)-diphenylmethyl]amino]purin-9-yl]oxolane-3,4-diol?
(2R,3S,4R,5R)-2-[[(2,3-dimethoxyphenyl)-diphenylmethoxy]methyl]-5-[6-[[(2,3-dimethoxyphenyl)-diphenylmethyl]amino]purin-9-yl]oxolane-3,4-diol has a molecular weight of 871.99 g/mol, XLogP of 7.89, 16 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-[[(2,3-dimethoxyphenyl)-diphenylmethoxy]methyl]-5-[6-[[(2,3-dimethoxyphenyl)-diphenylmethyl]amino]purin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 139886209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).