3-[(2R,5R)-2-(6-acetamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl]oxy-N-methylpropanamide

C37H40N6O8 — CID 70994804

IUPAC3-[(2R,5R)-2-(6-acetamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl]oxy-N-methylpropanamide
SMILESCNC(=O)CCOC1C(O)[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)O[C@H]1n1cnc2c(NC(C)=O)ncnc21
InChIInChI=1S/C37H40N6O8/c1-23(44)42-34-31-35(40-21-39-34)43(22-41-31)36-33(49-19-18-30(45)38-2)32(46)29(51-36)20-50-37(24-8-6-5-7-9-24,25-10-14-27(47-3)15-11-25)26-12-16-28(48-4)17-13-26/h5-17,21-22,29,32-33,36,46H,18-20H2,1-4H3,(H,38,45)(H,39,40,42,44)/t29-,32?,33?,36-/m1/s1
InChIKeyCMWTVNKCLYMSOX-KJFLEFOQSA-N
MW696.76 g/mol
LogP3.59
Rot. Bonds14

About 3-[(2R,5R)-2-(6-acetamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl]oxy-N-methylpropanamide

3-[(2R,5R)-2-(6-acetamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl]oxy-N-methylpropanamide (PubChem CID 70994804) has the molecular formula C37H40N6O8 and a molecular weight of 696.76 g/mol. Its IUPAC name is 3-[(2R,5R)-2-(6-acetamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl]oxy-N-methylpropanamide.

Molecular Properties

Compound Name3-[(2R,5R)-2-(6-acetamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl]oxy-N-methylpropanamide
PubChem CID70994804
Molecular FormulaC37H40N6O8
Molecular Weight696.76 g/mol
Exact Mass696.29
IUPAC Name3-[(2R,5R)-2-(6-acetamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl]oxy-N-methylpropanamide
SMILESCNC(=O)CCOC1C(O)[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)O[C@H]1n1cnc2c(NC(C)=O)ncnc21
InChIInChI=1S/C37H40N6O8/c1-23(44)42-34-31-35(40-21-39-34)43(22-41-31)36-33(49-19-18-30(45)38-2)32(46)29(51-36)20-50-37(24-8-6-5-7-9-24,25-10-14-27(47-3)15-11-25)26-12-16-28(48-4)17-13-26/h5-17,21-22,29,32-33,36,46H,18-20H2,1-4H3,(H,38,45)(H,39,40,42,44)/t29-,32?,33?,36-/m1/s1
InChIKeyCMWTVNKCLYMSOX-KJFLEFOQSA-N
XLogP3.59
TPSA168.18 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.76
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

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
N-[9-[(2R,3S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 99650396
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-[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
[(2R,3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl] N-phenylcarbamate
CID 66842606
N-[9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-4-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 127258200
2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[6-(methylamino)purin-9-yl]oxolan-3-ol
CID 155898713
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,3S,4R,5R)-4-fluoro-3-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]purin-6-yl]benzamide
CID 14805376
N-[9-[(2R,3R,4S)-3,4-bis[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxetan-2-yl]purin-6-yl]benzamide
CID 10463457
(2R,3S,4S,5R)-5-[6-(benzylamino)purin-9-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-prop-2-ynoxyoxolan-3-ol
CID 11981221

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,5R)-2-(6-acetamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl]oxy-N-methylpropanamide?
The IUPAC name of 3-[(2R,5R)-2-(6-acetamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl]oxy-N-methylpropanamide (CID 70994804) is 3-[(2R,5R)-2-(6-acetamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl]oxy-N-methylpropanamide.
What is the SMILES notation for 3-[(2R,5R)-2-(6-acetamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl]oxy-N-methylpropanamide?
The canonical SMILES for 3-[(2R,5R)-2-(6-acetamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl]oxy-N-methylpropanamide is CNC(=O)CCOC1C(O)[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)O[C@H]1n1cnc2c(NC(C)=O)ncnc21.
What is the InChIKey of 3-[(2R,5R)-2-(6-acetamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl]oxy-N-methylpropanamide?
The InChIKey is CMWTVNKCLYMSOX-KJFLEFOQSA-N. The full InChI is InChI=1S/C37H40N6O8/c1-23(44)42-34-31-35(40-21-39-34)43(22-41-31)36-33(49-19-18-30(45)38-2)32(46)29(51-36)20-50-37(24-8-6-5-7-9-24,25-10-14-27(47-3)15-11-25)26-12-16-28(48-4)17-13-26/h5-17,21-22,29,32-33,36,46H,18-20H2,1-4H3,(H,38,45)(H,39,40,42,44)/t29-,32?,33?,36-/m1/s1.
What are the key properties of 3-[(2R,5R)-2-(6-acetamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl]oxy-N-methylpropanamide?
3-[(2R,5R)-2-(6-acetamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl]oxy-N-methylpropanamide has a molecular weight of 696.76 g/mol, XLogP of 3.59, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,5R)-2-(6-acetamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl]oxy-N-methylpropanamide is sourced from PubChem (CID 70994804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).