N-[9-[5-[[[5-(6-benzamidopurin-9-yl)-2-[[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-(1-cyano-3-ethyl-3-methylhex-5-en-2-yl)oxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide;methane;hydrate

C66H72N11O11PS — CID 159126836

IUPACN-[9-[5-[[[5-(6-benzamidopurin-9-yl)-2-[[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-(1-cyano-3-ethyl-3-methylhex-5-en-2-yl)oxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide;methane;hydrate
SMILESC.C=CCC(C)(CC)C(CC#N)OP(=S)(OCC1OC(n2cnc3c(NC(=O)c4ccccc4)ncnc32)CC1O)OC1CC(n2cnc3c(NC(=O)c4ccccc4)ncnc32)OC1COC(c1ccccc1)(c1ccc(C)cc1)c1ccc(OC)cc1.O
InChIInChI=1S/C65H66N11O10PS.CH4.H2O/c1-6-32-64(4,7-2)53(31-33-66)86-87(88,82-37-51-49(77)34-54(83-51)75-40-71-56-58(67-38-69-60(56)75)73-62(78)43-17-11-8-12-18-43)85-50-35-55(76-41-72-57-59(68-39-70-61(57)76)74-63(79)44-19-13-9-14-20-44)84-52(50)36-81-65(45-21-15-10-16-22-45,46-25-23-42(3)24-26-46)47-27-29-48(80-5)30-28-47;;/h6,8-30,38-41,49-55,77H,1,7,31-32,34-37H2,2-5H3,(H,67,69,73,78)(H,68,70,74,79);1H4;1H2
InChIKeyVCDVAHIJRNRBRJ-UHFFFAOYSA-N
MW1258.41 g/mol
LogP11.16
Rot. Bonds25

About N-[9-[5-[[[5-(6-benzamidopurin-9-yl)-2-[[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-(1-cyano-3-ethyl-3-methylhex-5-en-2-yl)oxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide;methane;hydrate

N-[9-[5-[[[5-(6-benzamidopurin-9-yl)-2-[[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-(1-cyano-3-ethyl-3-methylhex-5-en-2-yl)oxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide;methane;hydrate (PubChem CID 159126836) has the molecular formula C66H72N11O11PS and a molecular weight of 1258.41 g/mol. Its IUPAC name is N-[9-[5-[[[5-(6-benzamidopurin-9-yl)-2-[[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-(1-cyano-3-ethyl-3-methylhex-5-en-2-yl)oxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide;methane;hydrate.

Molecular Properties

Compound NameN-[9-[5-[[[5-(6-benzamidopurin-9-yl)-2-[[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-(1-cyano-3-ethyl-3-methylhex-5-en-2-yl)oxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide;methane;hydrate
PubChem CID159126836
Molecular FormulaC66H72N11O11PS
Molecular Weight1258.41 g/mol
Exact Mass1257.49
IUPAC NameN-[9-[5-[[[5-(6-benzamidopurin-9-yl)-2-[[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-(1-cyano-3-ethyl-3-methylhex-5-en-2-yl)oxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide;methane;hydrate
SMILESC.C=CCC(C)(CC)C(CC#N)OP(=S)(OCC1OC(n2cnc3c(NC(=O)c4ccccc4)ncnc32)CC1O)OC1CC(n2cnc3c(NC(=O)c4ccccc4)ncnc32)OC1COC(c1ccccc1)(c1ccc(C)cc1)c1ccc(OC)cc1.O
InChIInChI=1S/C65H66N11O10PS.CH4.H2O/c1-6-32-64(4,7-2)53(31-33-66)86-87(88,82-37-51-49(77)34-54(83-51)75-40-71-56-58(67-38-69-60(56)75)73-62(78)43-17-11-8-12-18-43)85-50-35-55(76-41-72-57-59(68-39-70-61(57)76)74-63(79)44-19-13-9-14-20-44)84-52(50)36-81-65(45-21-15-10-16-22-45,46-25-23-42(3)24-26-46)47-27-29-48(80-5)30-28-47;;/h6,8-30,38-41,49-55,77H,1,7,31-32,34-37H2,2-5H3,(H,67,69,73,78)(H,68,70,74,79);1H4;1H2
InChIKeyVCDVAHIJRNRBRJ-UHFFFAOYSA-N
XLogP11.16
TPSA285.53 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds25
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001258.41
LogP ≤ 511.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze N-[9-[5-[[[5-(6-benzamidopurin-9-yl)-2-[[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-(1-cyano-3-ethyl-3-methylhex-5-en-2-yl)oxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide;methane;hydrate with MolForge

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Related Compounds

[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] 2-cyanoethyl hydrogen phosphate
CID 11216542
N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[fluoro(methyl)phosphoryl]oxyoxolan-2-yl]purin-6-yl]benzamide
CID 10628795
N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[methyl(methylselanyl)phosphoryl]oxyoxolan-2-yl]purin-6-yl]benzamide
CID 10417949
[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-methoxy-oxophosphanium
CID 14778857
N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[hydroxy-(4-nitrophenoxy)phosphinothioyl]oxyoxolan-2-yl]purin-6-yl]benzamide
CID 10855102
N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(2,4-dichlorophenyl)methylsulfanyl-hydroxyphosphinothioyl]oxyoxolan-2-yl]purin-6-yl]benzamide
CID 102593616
[5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] [3-[(4-chlorophenoxy)-(2-cyanoethoxy)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (4-chlorophenyl) phosphate
CID 3798769
S-[2-[[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[(2-phenoxyacetyl)amino]purin-9-yl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
CID 174002751
N-[9-[(2R,4S,5S)-4-amino-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]purin-6-yl]benzamide
CID 102034311
[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 101040279
(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-(cyclohexylamino)phosphoryl]oxymethyl]oxolan-3-ol
CID 101140615
S-[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] benzenecarbothioate
CID 138673407

Frequently Asked Questions

What is the IUPAC name of N-[9-[5-[[[5-(6-benzamidopurin-9-yl)-2-[[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-(1-cyano-3-ethyl-3-methylhex-5-en-2-yl)oxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide;methane;hydrate?
The IUPAC name of N-[9-[5-[[[5-(6-benzamidopurin-9-yl)-2-[[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-(1-cyano-3-ethyl-3-methylhex-5-en-2-yl)oxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide;methane;hydrate (CID 159126836) is N-[9-[5-[[[5-(6-benzamidopurin-9-yl)-2-[[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-(1-cyano-3-ethyl-3-methylhex-5-en-2-yl)oxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide;methane;hydrate.
What is the SMILES notation for N-[9-[5-[[[5-(6-benzamidopurin-9-yl)-2-[[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-(1-cyano-3-ethyl-3-methylhex-5-en-2-yl)oxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide;methane;hydrate?
The canonical SMILES for N-[9-[5-[[[5-(6-benzamidopurin-9-yl)-2-[[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-(1-cyano-3-ethyl-3-methylhex-5-en-2-yl)oxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide;methane;hydrate is C.C=CCC(C)(CC)C(CC#N)OP(=S)(OCC1OC(n2cnc3c(NC(=O)c4ccccc4)ncnc32)CC1O)OC1CC(n2cnc3c(NC(=O)c4ccccc4)ncnc32)OC1COC(c1ccccc1)(c1ccc(C)cc1)c1ccc(OC)cc1.O.
What is the InChIKey of N-[9-[5-[[[5-(6-benzamidopurin-9-yl)-2-[[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-(1-cyano-3-ethyl-3-methylhex-5-en-2-yl)oxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide;methane;hydrate?
The InChIKey is VCDVAHIJRNRBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H66N11O10PS.CH4.H2O/c1-6-32-64(4,7-2)53(31-33-66)86-87(88,82-37-51-49(77)34-54(83-51)75-40-71-56-58(67-38-69-60(56)75)73-62(78)43-17-11-8-12-18-43)85-50-35-55(76-41-72-57-59(68-39-70-61(57)76)74-63(79)44-19-13-9-14-20-44)84-52(50)36-81-65(45-21-15-10-16-22-45,46-25-23-42(3)24-26-46)47-27-29-48(80-5)30-28-47;;/h6,8-30,38-41,49-55,77H,1,7,31-32,34-37H2,2-5H3,(H,67,69,73,78)(H,68,70,74,79);1H4;1H2.
What are the key properties of N-[9-[5-[[[5-(6-benzamidopurin-9-yl)-2-[[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-(1-cyano-3-ethyl-3-methylhex-5-en-2-yl)oxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide;methane;hydrate?
N-[9-[5-[[[5-(6-benzamidopurin-9-yl)-2-[[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-(1-cyano-3-ethyl-3-methylhex-5-en-2-yl)oxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide;methane;hydrate has a molecular weight of 1258.41 g/mol, XLogP of 11.16, 25 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[5-[[[5-(6-benzamidopurin-9-yl)-2-[[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-(1-cyano-3-ethyl-3-methylhex-5-en-2-yl)oxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide;methane;hydrate is sourced from PubChem (CID 159126836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).