N-[9-[(2R,4S,5R)-5-[[[(2S,3R,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]methyl-methylamino]oxymethyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]purin-6-yl]benzamide

C66H74N11O11P — CID 10630185

IUPACN-[9-[(2R,4S,5R)-5-[[[(2S,3R,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]methyl-methylamino]oxymethyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]purin-6-yl]benzamide
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(NC(=O)c4ccccc4)nc3=O)C[C@@H]2CN(C)OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C66H74N11O11P/c1-43(2)77(44(3)4)89(85-34-18-33-67)88-54-36-58(76-42-70-59-61(68-41-69-62(59)76)72-64(79)47-21-14-10-15-22-47)87-56(54)40-84-74(6)38-48-35-57(75-37-45(5)60(73-65(75)80)71-63(78)46-19-12-9-13-20-46)86-55(48)39-83-66(49-23-16-11-17-24-49,50-25-29-52(81-7)30-26-50)51-27-31-53(82-8)32-28-51/h9-17,19-32,37,41-44,48,54-58H,18,34-36,38-40H2,1-8H3,(H,68,69,72,79)(H,71,73,78,80)/t48-,54+,55-,56-,57-,58-,89?/m1/s1
InChIKeyJYYDHVORTTVCQE-GHDHIZSXSA-N
MW1228.36 g/mol
LogP10.64
Rot. Bonds27

About N-[9-[(2R,4S,5R)-5-[[[(2S,3R,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]methyl-methylamino]oxymethyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]purin-6-yl]benzamide

N-[9-[(2R,4S,5R)-5-[[[(2S,3R,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]methyl-methylamino]oxymethyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]purin-6-yl]benzamide (PubChem CID 10630185) has the molecular formula C66H74N11O11P and a molecular weight of 1228.36 g/mol. Its IUPAC name is N-[9-[(2R,4S,5R)-5-[[[(2S,3R,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]methyl-methylamino]oxymethyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]purin-6-yl]benzamide.

Molecular Properties

Compound NameN-[9-[(2R,4S,5R)-5-[[[(2S,3R,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]methyl-methylamino]oxymethyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]purin-6-yl]benzamide
PubChem CID10630185
Molecular FormulaC66H74N11O11P
Molecular Weight1228.36 g/mol
Exact Mass1227.53
IUPAC NameN-[9-[(2R,4S,5R)-5-[[[(2S,3R,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]methyl-methylamino]oxymethyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]purin-6-yl]benzamide
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(NC(=O)c4ccccc4)nc3=O)C[C@@H]2CN(C)OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C66H74N11O11P/c1-43(2)77(44(3)4)89(85-34-18-33-67)88-54-36-58(76-42-70-59-61(68-41-69-62(59)76)72-64(79)47-21-14-10-15-22-47)87-56(54)40-84-74(6)38-48-35-57(75-37-45(5)60(73-65(75)80)71-63(78)46-19-12-9-13-20-46)86-55(48)39-83-66(49-23-16-11-17-24-49,50-25-29-52(81-7)30-26-50)51-27-31-53(82-8)32-28-51/h9-17,19-32,37,41-44,48,54-58H,18,34-36,38-40H2,1-8H3,(H,68,69,72,79)(H,71,73,78,80)/t48-,54+,55-,56-,57-,58-,89?/m1/s1
InChIKeyJYYDHVORTTVCQE-GHDHIZSXSA-N
XLogP10.64
TPSA240.80 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds27
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001228.36
LogP ≤ 510.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze N-[9-[(2R,4S,5R)-5-[[[(2S,3R,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]methyl-methylamino]oxymethyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]purin-6-yl]benzamide with MolForge

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Related Compounds

N-[9-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]purin-6-yl]-2-methylpropanamide
CID 172642912
N-[9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]purin-6-yl]benzamide
CID 155886473
N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]purin-6-yl]-2-(4-propan-2-ylphenoxy)acetamide
CID 101131138
N-[9-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]purin-6-yl]-4-(3-oxo-6-phenylhexyl)benzamide
CID 161059473
N-[7-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide
CID 162237791
N-[9-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 99651541
N-[9-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 174033685
N-[9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 102396861
3-[[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 165366902
N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-fluorooxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide
CID 172642889
9H-fluoren-9-ylmethyl N-[[4-[[9-[5-[[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphanyl]oxymethyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]purin-6-yl]carbamoyl]phenyl]methyl]carbamate
CID 88946788
N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-(dimethylamino)purin-2-yl]acetamide
CID 101062276

Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,4S,5R)-5-[[[(2S,3R,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]methyl-methylamino]oxymethyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]purin-6-yl]benzamide?
The IUPAC name of N-[9-[(2R,4S,5R)-5-[[[(2S,3R,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]methyl-methylamino]oxymethyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]purin-6-yl]benzamide (CID 10630185) is N-[9-[(2R,4S,5R)-5-[[[(2S,3R,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]methyl-methylamino]oxymethyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]purin-6-yl]benzamide.
What is the SMILES notation for N-[9-[(2R,4S,5R)-5-[[[(2S,3R,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]methyl-methylamino]oxymethyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]purin-6-yl]benzamide?
The canonical SMILES for N-[9-[(2R,4S,5R)-5-[[[(2S,3R,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]methyl-methylamino]oxymethyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]purin-6-yl]benzamide is COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(NC(=O)c4ccccc4)nc3=O)C[C@@H]2CN(C)OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of N-[9-[(2R,4S,5R)-5-[[[(2S,3R,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]methyl-methylamino]oxymethyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]purin-6-yl]benzamide?
The InChIKey is JYYDHVORTTVCQE-GHDHIZSXSA-N. The full InChI is InChI=1S/C66H74N11O11P/c1-43(2)77(44(3)4)89(85-34-18-33-67)88-54-36-58(76-42-70-59-61(68-41-69-62(59)76)72-64(79)47-21-14-10-15-22-47)87-56(54)40-84-74(6)38-48-35-57(75-37-45(5)60(73-65(75)80)71-63(78)46-19-12-9-13-20-46)86-55(48)39-83-66(49-23-16-11-17-24-49,50-25-29-52(81-7)30-26-50)51-27-31-53(82-8)32-28-51/h9-17,19-32,37,41-44,48,54-58H,18,34-36,38-40H2,1-8H3,(H,68,69,72,79)(H,71,73,78,80)/t48-,54+,55-,56-,57-,58-,89?/m1/s1.
What are the key properties of N-[9-[(2R,4S,5R)-5-[[[(2S,3R,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]methyl-methylamino]oxymethyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]purin-6-yl]benzamide?
N-[9-[(2R,4S,5R)-5-[[[(2S,3R,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]methyl-methylamino]oxymethyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]purin-6-yl]benzamide has a molecular weight of 1228.36 g/mol, XLogP of 10.64, 27 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(2R,4S,5R)-5-[[[(2S,3R,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]methyl-methylamino]oxymethyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 10630185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).