[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

C66H72N7O18P — CID 101154239

IUPAC[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
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3ccc(NC(=O)OCCc4ccc([N+](=O)[O-])cc4)nc3=O)[C@H](OC(C)OCc3ccc(OC(=O)OCCc4ccc([N+](=O)[O-])cc4)cc3)[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C66H72N7O18P/c1-44(2)71(45(3)4)92(87-39-11-37-67)91-60-58(43-86-66(50-12-9-8-10-13-50,51-20-30-55(81-6)31-21-51)52-22-32-56(82-7)33-23-52)90-62(70-38-34-59(68-63(70)74)69-64(75)83-40-35-47-14-24-53(25-15-47)72(77)78)61(60)88-46(5)85-42-49-18-28-57(29-19-49)89-65(76)84-41-36-48-16-26-54(27-17-48)73(79)80/h8-10,12-34,38,44-46,58,60-62H,11,35-36,39-43H2,1-7H3,(H,68,69,74,75)/t46?,58-,60-,61-,62-,92?/m1/s1
InChIKeyJGBJZFSXXRSWOP-IHLROCLISA-N
MW1282.31 g/mol
LogP12.14
Rot. Bonds32

About [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

[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 (PubChem CID 101154239) has the molecular formula C66H72N7O18P and a molecular weight of 1282.31 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID101154239
Molecular FormulaC66H72N7O18P
Molecular Weight1282.31 g/mol
Exact Mass1281.47
IUPAC Name[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
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3ccc(NC(=O)OCCc4ccc([N+](=O)[O-])cc4)nc3=O)[C@H](OC(C)OCc3ccc(OC(=O)OCCc4ccc([N+](=O)[O-])cc4)cc3)[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C66H72N7O18P/c1-44(2)71(45(3)4)92(87-39-11-37-67)91-60-58(43-86-66(50-12-9-8-10-13-50,51-20-30-55(81-6)31-21-51)52-22-32-56(82-7)33-23-52)90-62(70-38-34-59(68-63(70)74)69-64(75)83-40-35-47-14-24-53(25-15-47)72(77)78)61(60)88-46(5)85-42-49-18-28-57(29-19-49)89-65(76)84-41-36-48-16-26-54(27-17-48)73(79)80/h8-10,12-34,38,44-46,58,60-62H,11,35-36,39-43H2,1-7H3,(H,68,69,74,75)/t46?,58-,60-,61-,62-,92?/m1/s1
InChIKeyJGBJZFSXXRSWOP-IHLROCLISA-N
XLogP12.14
TPSA295.90 Ų
H-Bond Donors1
H-Bond Acceptors22
Rotatable Bonds32
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001282.31
LogP ≤ 512.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze [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 with MolForge

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Related Compounds

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
N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-(2-methoxyethoxy)oxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide
CID 169408484
N-[1-[(4S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 171699387
N-[1-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-[tri(propan-2-yl)silyloxymethoxy]oxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide
CID 163732532
N-[1-[(2R,3S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-(2-methoxyethoxy)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 165412553
N-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-(3-oxopropoxy)oxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide;N-methylmethanamine
CID 143535446
3-[(2R,5R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-3-yl]oxy-N-methylpropanamide
CID 70994805
N-[1-[(2R,3S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]-2-(4-tert-butylphenoxy)acetamide
CID 168510636
N-[1-[(2R,3S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-4-fluorooxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 171361630
N-[1-[(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]-2-oxopyrimidin-4-yl]benzamide
CID 138375924
N-[1-[(2R,4S,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]-2-oxopyrimidin-4-yl]-2-phenoxyacetamide
CID 178189511
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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(NC(=O)OCCc4ccc([N+](=O)[O-])cc4)nc3=O)[C@H](OC(C)OCc3ccc(OC(=O)OCCc4ccc([N+](=O)[O-])cc4)cc3)[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of [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?
The InChIKey is JGBJZFSXXRSWOP-IHLROCLISA-N. The full InChI is InChI=1S/C66H72N7O18P/c1-44(2)71(45(3)4)92(87-39-11-37-67)91-60-58(43-86-66(50-12-9-8-10-13-50,51-20-30-55(81-6)31-21-51)52-22-32-56(82-7)33-23-52)90-62(70-38-34-59(68-63(70)74)69-64(75)83-40-35-47-14-24-53(25-15-47)72(77)78)61(60)88-46(5)85-42-49-18-28-57(29-19-49)89-65(76)84-41-36-48-16-26-54(27-17-48)73(79)80/h8-10,12-34,38,44-46,58,60-62H,11,35-36,39-43H2,1-7H3,(H,68,69,74,75)/t46?,58-,60-,61-,62-,92?/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 1282.31 g/mol, XLogP of 12.14, 32 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 101154239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).