2-(4-nitrophenyl)ethyl N-[9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-[2-(4-nitrophenyl)ethoxy]phosphanyl]peroxy-3-[2-(4-nitrophenyl)ethoxycarbonylamino]oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-yl]carbamate

C71H74N11O20P — CID 136691187

IUPAC2-(4-nitrophenyl)ethyl N-[9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-[2-(4-nitrophenyl)ethoxy]phosphanyl]peroxy-3-[2-(4-nitrophenyl)ethoxycarbonylamino]oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-yl]carbamate
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(OCCc5ccc([N+](=O)[O-])cc5)nc(NC(=O)OCCc5ccc([N+](=O)[O-])cc5)nc43)[C@H](NC(=O)OCCc3ccc([N+](=O)[O-])cc3)[C@@H]2OOP(OCCc2ccc([N+](=O)[O-])cc2)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C71H74N11O20P/c1-46(2)78(47(3)4)103(99-43-39-51-18-30-58(31-19-51)82(91)92)102-101-64-61(44-98-71(52-10-8-7-9-11-52,53-20-32-59(93-5)33-21-53)54-22-34-60(94-6)35-23-54)100-67(62(64)73-69(83)96-41-37-49-14-26-56(27-15-49)80(87)88)77-45-72-63-65(77)74-68(75-66(63)95-40-36-48-12-24-55(25-13-48)79(85)86)76-70(84)97-42-38-50-16-28-57(29-17-50)81(89)90/h7-35,45-47,61-62,64,67H,36-44H2,1-6H3,(H,73,83)(H,74,75,76,84)/t61-,62-,64-,67-,103?/m1/s1
InChIKeyWKWWLHUFLBMTJQ-DUDLMZGVSA-N
MW1432.40 g/mol
LogP13.05
Rot. Bonds35

About 2-(4-nitrophenyl)ethyl N-[9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-[2-(4-nitrophenyl)ethoxy]phosphanyl]peroxy-3-[2-(4-nitrophenyl)ethoxycarbonylamino]oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-yl]carbamate

2-(4-nitrophenyl)ethyl N-[9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-[2-(4-nitrophenyl)ethoxy]phosphanyl]peroxy-3-[2-(4-nitrophenyl)ethoxycarbonylamino]oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-yl]carbamate (PubChem CID 136691187) has the molecular formula C71H74N11O20P and a molecular weight of 1432.40 g/mol. Its IUPAC name is 2-(4-nitrophenyl)ethyl N-[9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-[2-(4-nitrophenyl)ethoxy]phosphanyl]peroxy-3-[2-(4-nitrophenyl)ethoxycarbonylamino]oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-yl]carbamate.

Molecular Properties

Compound Name2-(4-nitrophenyl)ethyl N-[9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-[2-(4-nitrophenyl)ethoxy]phosphanyl]peroxy-3-[2-(4-nitrophenyl)ethoxycarbonylamino]oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-yl]carbamate
PubChem CID136691187
Molecular FormulaC71H74N11O20P
Molecular Weight1432.40 g/mol
Exact Mass1431.48
IUPAC Name2-(4-nitrophenyl)ethyl N-[9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-[2-(4-nitrophenyl)ethoxy]phosphanyl]peroxy-3-[2-(4-nitrophenyl)ethoxycarbonylamino]oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-yl]carbamate
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(OCCc5ccc([N+](=O)[O-])cc5)nc(NC(=O)OCCc5ccc([N+](=O)[O-])cc5)nc43)[C@H](NC(=O)OCCc3ccc([N+](=O)[O-])cc3)[C@@H]2OOP(OCCc2ccc([N+](=O)[O-])cc2)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C71H74N11O20P/c1-46(2)78(47(3)4)103(99-43-39-51-18-30-58(31-19-51)82(91)92)102-101-64-61(44-98-71(52-10-8-7-9-11-52,53-20-32-59(93-5)33-21-53)54-22-34-60(94-6)35-23-54)100-67(62(64)73-69(83)96-41-37-49-14-26-56(27-15-49)80(87)88)77-45-72-63-65(77)74-68(75-66(63)95-40-36-48-12-24-55(25-13-48)79(85)86)76-70(84)97-42-38-50-16-28-57(29-17-50)81(89)90/h7-35,45-47,61-62,64,67H,36-44H2,1-6H3,(H,73,83)(H,74,75,76,84)/t61-,62-,64-,67-,103?/m1/s1
InChIKeyWKWWLHUFLBMTJQ-DUDLMZGVSA-N
XLogP13.05
TPSA369.90 Ų
H-Bond Donors2
H-Bond Acceptors25
Rotatable Bonds35
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001432.40
LogP ≤ 513.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 2-(4-nitrophenyl)ethyl N-[9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-[2-(4-nitrophenyl)ethoxy]phosphanyl]peroxy-3-[2-(4-nitrophenyl)ethoxycarbonylamino]oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-yl]carbamate 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

3-[[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[2-fluoro-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 90471065
2-(4-nitrophenyl)ethyl N-[1-[(2R,4S,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
CID 101090463
6-[(2R,3S,4R,5R)-4-hydroxy-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-[6-[2-(4-nitrophenyl)ethoxycarbonylamino]purin-9-yl]oxolan-3-yl]oxyhexanoic acid
CID 23257066
[4-[1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-[4-[2-(4-nitrophenyl)ethoxycarbonylamino]-2-oxopyrimidin-1-yl]oxolan-3-yl]oxyethoxymethyl]phenyl] 2-(4-nitrophenyl)ethyl carbonate
CID 101154239
2-(4-nitrophenyl)ethyl N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[1-[2-(4-nitrophenyl)ethoxy]ethoxy]oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-yl]carbamate
CID 139663579
9-[(2R,3S,4R,5R)-3-fluoro-4-trityloxy-5-(trityloxymethyl)oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-amine
CID 10440825
3-[[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-[(4-nitrophenyl)methoxymethoxy]oxolan-3-yl]peroxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 102470205
2-[[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-yl]amino]methyl]-1,3-dimethoxyanthracene-9,10-dione
CID 122225317
N-[9-[(2S,3S,4S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-[(2-nitrophenyl)methoxymethoxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 136693572
N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-(2-cyanoethylsulfanyl)purin-2-yl]-2-phenylacetamide
CID 10843783
1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-[2-(4-nitrophenyl)ethoxy]phosphanyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 101006257
N-[9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-fluorooxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 138113643

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)ethyl N-[9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-[2-(4-nitrophenyl)ethoxy]phosphanyl]peroxy-3-[2-(4-nitrophenyl)ethoxycarbonylamino]oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-yl]carbamate?
The IUPAC name of 2-(4-nitrophenyl)ethyl N-[9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-[2-(4-nitrophenyl)ethoxy]phosphanyl]peroxy-3-[2-(4-nitrophenyl)ethoxycarbonylamino]oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-yl]carbamate (CID 136691187) is 2-(4-nitrophenyl)ethyl N-[9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-[2-(4-nitrophenyl)ethoxy]phosphanyl]peroxy-3-[2-(4-nitrophenyl)ethoxycarbonylamino]oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-yl]carbamate.
What is the SMILES notation for 2-(4-nitrophenyl)ethyl N-[9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-[2-(4-nitrophenyl)ethoxy]phosphanyl]peroxy-3-[2-(4-nitrophenyl)ethoxycarbonylamino]oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-yl]carbamate?
The canonical SMILES for 2-(4-nitrophenyl)ethyl N-[9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-[2-(4-nitrophenyl)ethoxy]phosphanyl]peroxy-3-[2-(4-nitrophenyl)ethoxycarbonylamino]oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-yl]carbamate is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(OCCc5ccc([N+](=O)[O-])cc5)nc(NC(=O)OCCc5ccc([N+](=O)[O-])cc5)nc43)[C@H](NC(=O)OCCc3ccc([N+](=O)[O-])cc3)[C@@H]2OOP(OCCc2ccc([N+](=O)[O-])cc2)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 2-(4-nitrophenyl)ethyl N-[9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-[2-(4-nitrophenyl)ethoxy]phosphanyl]peroxy-3-[2-(4-nitrophenyl)ethoxycarbonylamino]oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-yl]carbamate?
The InChIKey is WKWWLHUFLBMTJQ-DUDLMZGVSA-N. The full InChI is InChI=1S/C71H74N11O20P/c1-46(2)78(47(3)4)103(99-43-39-51-18-30-58(31-19-51)82(91)92)102-101-64-61(44-98-71(52-10-8-7-9-11-52,53-20-32-59(93-5)33-21-53)54-22-34-60(94-6)35-23-54)100-67(62(64)73-69(83)96-41-37-49-14-26-56(27-15-49)80(87)88)77-45-72-63-65(77)74-68(75-66(63)95-40-36-48-12-24-55(25-13-48)79(85)86)76-70(84)97-42-38-50-16-28-57(29-17-50)81(89)90/h7-35,45-47,61-62,64,67H,36-44H2,1-6H3,(H,73,83)(H,74,75,76,84)/t61-,62-,64-,67-,103?/m1/s1.
What are the key properties of 2-(4-nitrophenyl)ethyl N-[9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-[2-(4-nitrophenyl)ethoxy]phosphanyl]peroxy-3-[2-(4-nitrophenyl)ethoxycarbonylamino]oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-yl]carbamate?
2-(4-nitrophenyl)ethyl N-[9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-[2-(4-nitrophenyl)ethoxy]phosphanyl]peroxy-3-[2-(4-nitrophenyl)ethoxycarbonylamino]oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-yl]carbamate has a molecular weight of 1432.40 g/mol, XLogP of 13.05, 35 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)ethyl N-[9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-[2-(4-nitrophenyl)ethoxy]phosphanyl]peroxy-3-[2-(4-nitrophenyl)ethoxycarbonylamino]oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-yl]carbamate is sourced from PubChem (CID 136691187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).