(2R)-2-amino-3-[bis(4-methoxyphenyl)-phenylmethoxy]propan-1-ol;[9-[(4S)-4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-oxopentyl]-6-(dimethylaminomethylideneamino)purin-2-yl] N,N-diphenylcarbamate;[(2S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-(dimethylaminomethylideneamino)-2-(diphenylcarbamoyloxy)purin-9-yl]-4-oxopentyl] 4-oxohexanoate;[9-[(4R)-4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-hydroxy-2-oxopentyl]-6-(dimethylaminomethylideneamino)purin-2-yl] N,N-diphenylcarbamate;[9-[(2S)-2,3-dihydroxypropyl]-6-(dimethylaminomethylideneamino)purin-2-yl] N,N-diphenylcarbamate;[6-(dimethylaminomethylideneamino)-2-(diphenylcarbamoyloxy)purin-9-yl]methyl formate;ethane;methane

C237H265N38O36P — CID 157173925

IUPAC(2R)-2-amino-3-[bis(4-methoxyphenyl)-phenylmethoxy]propan-1-ol;[9-[(4S)-4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-oxopentyl]-6-(dimethylaminomethylideneamino)purin-2-yl] N,N-diphenylcarbamate;[(2S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-(dimethylaminomethylideneamino)-2-(diphenylcarbamoyloxy)purin-9-yl]-4-oxopentyl] 4-oxohexanoate;[9-[(4R)-4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-hydroxy-2-oxopentyl]-6-(dimethylaminomethylideneamino)purin-2-yl] N,N-diphenylcarbamate;[9-[(2S)-2,3-dihydroxypropyl]-6-(dimethylaminomethylideneamino)purin-2-yl] N,N-diphenylcarbamate;[6-(dimethylaminomethylideneamino)-2-(diphenylcarbamoyloxy)purin-9-yl]methyl formate;ethane;methane
SMILESC.C.C.C.C.CC.CCC(=O)CCC(=O)OC[C@H](COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1)CC(=O)Cn1cnc2c(N=CN(C)C)nc(OC(=O)N(c3ccccc3)c3ccccc3)nc21.CN(C)C=Nc1nc(OC(=O)N(c2ccccc2)c2ccccc2)nc2c1ncn2COC=O.CN(C)C=Nc1nc(OC(=O)N(c2ccccc2)c2ccccc2)nc2c1ncn2C[C@H](O)CO.COc1ccc(C(OC[C@@H](CO)CC(=O)Cn2cnc3c(N=CN(C)C)nc(OC(=O)N(c4ccccc4)c4ccccc4)nc32)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OC[C@@H](COP(OCCC#N)N(C(C)C)C(C)C)CC(=O)Cn2cnc3c(N=CN(C)C)nc(OC(=O)N(c4ccccc4)c4ccccc4)nc32)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OC[C@H](N)CO)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C57H64N9O8P.C54H55N7O9.C48H47N7O7.C24H25N7O4.C24H27NO4.C23H21N7O4.C2H6.5CH4/c1-41(2)66(42(3)4)75(72-34-18-33-58)73-38-43(37-71-57(44-19-12-9-13-20-44,45-25-29-50(69-7)30-26-45)46-27-31-51(70-8)32-28-46)35-49(67)36-64-40-59-52-53(60-39-63(5)6)61-55(62-54(52)64)74-56(68)65(47-21-14-10-15-22-47)48-23-16-11-17-24-48;1-6-44(62)26-31-48(64)68-34-38(35-69-54(39-16-10-7-11-17-39,40-22-27-46(66-4)28-23-40)41-24-29-47(67-5)30-25-41)32-45(63)33-60-37-55-49-50(56-36-59(2)3)57-52(58-51(49)60)70-53(65)61(42-18-12-8-13-19-42)43-20-14-9-15-21-43;1-53(2)32-50-44-43-45(52-46(51-44)62-47(58)55(38-16-10-6-11-17-38)39-18-12-7-13-19-39)54(33-49-43)29-40(57)28-34(30-56)31-61-48(35-14-8-5-9-15-35,36-20-24-41(59-3)25-21-36)37-22-26-42(60-4)27-23-37;1-29(2)15-26-21-20-22(30(16-25-20)13-19(33)14-32)28-23(27-21)35-24(34)31(17-9-5-3-6-10-17)18-11-7-4-8-12-18;1-27-22-12-8-19(9-13-22)24(29-17-21(25)16-26,18-6-4-3-5-7-18)20-10-14-23(28-2)15-11-20;1-28(2)13-25-20-19-21(29(14-24-19)15-33-16-31)27-22(26-20)34-23(32)30(17-9-5-3-6-10-17)18-11-7-4-8-12-18;1-2;;;;;/h9-17,19-32,39-43H,18,34-38H2,1-8H3;7-25,27-30,36-38H,6,26,31-35H2,1-5H3;5-27,32-34,56H,28-31H2,1-4H3;3-12,15-16,19,32-33H,13-14H2,1-2H3;3-15,21,26H,16-17,25H2,1-2H3;3-14,16H,15H2,1-2H3;1-2H3;5*1H4/t43-,75?;38-;34-;19-;21-;;;;;;;/m01101......./s1
InChIKeyANUFGFIQIQTCFV-NEISGGEISA-N
MW4252.93 g/mol
LogP42.34
Rot. Bonds92

About (2R)-2-amino-3-[bis(4-methoxyphenyl)-phenylmethoxy]propan-1-ol;[9-[(4S)-4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-oxopentyl]-6-(dimethylaminomethylideneamino)purin-2-yl] N,N-diphenylcarbamate;[(2S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-(dimethylaminomethylideneamino)-2-(diphenylcarbamoyloxy)purin-9-yl]-4-oxopentyl] 4-oxohexanoate;[9-[(4R)-4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-hydroxy-2-oxopentyl]-6-(dimethylaminomethylideneamino)purin-2-yl] N,N-diphenylcarbamate;[9-[(2S)-2,3-dihydroxypropyl]-6-(dimethylaminomethylideneamino)purin-2-yl] N,N-diphenylcarbamate;[6-(dimethylaminomethylideneamino)-2-(diphenylcarbamoyloxy)purin-9-yl]methyl formate;ethane;methane

(2R)-2-amino-3-[bis(4-methoxyphenyl)-phenylmethoxy]propan-1-ol;[9-[(4S)-4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-oxopentyl]-6-(dimethylaminomethylideneamino)purin-2-yl] N,N-diphenylcarbamate;[(2S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-(dimethylaminomethylideneamino)-2-(diphenylcarbamoyloxy)purin-9-yl]-4-oxopentyl] 4-oxohexanoate;[9-[(4R)-4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-hydroxy-2-oxopentyl]-6-(dimethylaminomethylideneamino)purin-2-yl] N,N-diphenylcarbamate;[9-[(2S)-2,3-dihydroxypropyl]-6-(dimethylaminomethylideneamino)purin-2-yl] N,N-diphenylcarbamate;[6-(dimethylaminomethylideneamino)-2-(diphenylcarbamoyloxy)purin-9-yl]methyl formate;ethane;methane (PubChem CID 157173925) has the molecular formula C237H265N38O36P and a molecular weight of 4252.93 g/mol. Its IUPAC name is (2R)-2-amino-3-[bis(4-methoxyphenyl)-phenylmethoxy]propan-1-ol;[9-[(4S)-4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-oxopentyl]-6-(dimethylaminomethylideneamino)purin-2-yl] N,N-diphenylcarbamate;[(2S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-(dimethylaminomethylideneamino)-2-(diphenylcarbamoyloxy)purin-9-yl]-4-oxopentyl] 4-oxohexanoate;[9-[(4R)-4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-hydroxy-2-oxopentyl]-6-(dimethylaminomethylideneamino)purin-2-yl] N,N-diphenylcarbamate;[9-[(2S)-2,3-dihydroxypropyl]-6-(dimethylaminomethylideneamino)purin-2-yl] N,N-diphenylcarbamate;[6-(dimethylaminomethylideneamino)-2-(diphenylcarbamoyloxy)purin-9-yl]methyl formate;ethane;methane.

Molecular Properties

Compound Name(2R)-2-amino-3-[bis(4-methoxyphenyl)-phenylmethoxy]propan-1-ol;[9-[(4S)-4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-oxopentyl]-6-(dimethylaminomethylideneamino)purin-2-yl] N,N-diphenylcarbamate;[(2S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-(dimethylaminomethylideneamino)-2-(diphenylcarbamoyloxy)purin-9-yl]-4-oxopentyl] 4-oxohexanoate;[9-[(4R)-4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-hydroxy-2-oxopentyl]-6-(dimethylaminomethylideneamino)purin-2-yl] N,N-diphenylcarbamate;[9-[(2S)-2,3-dihydroxypropyl]-6-(dimethylaminomethylideneamino)purin-2-yl] N,N-diphenylcarbamate;[6-(dimethylaminomethylideneamino)-2-(diphenylcarbamoyloxy)purin-9-yl]methyl formate;ethane;methane
PubChem CID157173925
Molecular FormulaC237H265N38O36P
Molecular Weight4252.93 g/mol
Exact Mass4249.98
IUPAC Name(2R)-2-amino-3-[bis(4-methoxyphenyl)-phenylmethoxy]propan-1-ol;[9-[(4S)-4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-oxopentyl]-6-(dimethylaminomethylideneamino)purin-2-yl] N,N-diphenylcarbamate;[(2S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-(dimethylaminomethylideneamino)-2-(diphenylcarbamoyloxy)purin-9-yl]-4-oxopentyl] 4-oxohexanoate;[9-[(4R)-4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-hydroxy-2-oxopentyl]-6-(dimethylaminomethylideneamino)purin-2-yl] N,N-diphenylcarbamate;[9-[(2S)-2,3-dihydroxypropyl]-6-(dimethylaminomethylideneamino)purin-2-yl] N,N-diphenylcarbamate;[6-(dimethylaminomethylideneamino)-2-(diphenylcarbamoyloxy)purin-9-yl]methyl formate;ethane;methane
SMILESC.C.C.C.C.CC.CCC(=O)CCC(=O)OC[C@H](COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1)CC(=O)Cn1cnc2c(N=CN(C)C)nc(OC(=O)N(c3ccccc3)c3ccccc3)nc21.CN(C)C=Nc1nc(OC(=O)N(c2ccccc2)c2ccccc2)nc2c1ncn2COC=O.CN(C)C=Nc1nc(OC(=O)N(c2ccccc2)c2ccccc2)nc2c1ncn2C[C@H](O)CO.COc1ccc(C(OC[C@@H](CO)CC(=O)Cn2cnc3c(N=CN(C)C)nc(OC(=O)N(c4ccccc4)c4ccccc4)nc32)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OC[C@@H](COP(OCCC#N)N(C(C)C)C(C)C)CC(=O)Cn2cnc3c(N=CN(C)C)nc(OC(=O)N(c4ccccc4)c4ccccc4)nc32)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OC[C@H](N)CO)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C57H64N9O8P.C54H55N7O9.C48H47N7O7.C24H25N7O4.C24H27NO4.C23H21N7O4.C2H6.5CH4/c1-41(2)66(42(3)4)75(72-34-18-33-58)73-38-43(37-71-57(44-19-12-9-13-20-44,45-25-29-50(69-7)30-26-45)46-27-31-51(70-8)32-28-46)35-49(67)36-64-40-59-52-53(60-39-63(5)6)61-55(62-54(52)64)74-56(68)65(47-21-14-10-15-22-47)48-23-16-11-17-24-48;1-6-44(62)26-31-48(64)68-34-38(35-69-54(39-16-10-7-11-17-39,40-22-27-46(66-4)28-23-40)41-24-29-47(67-5)30-25-41)32-45(63)33-60-37-55-49-50(56-36-59(2)3)57-52(58-51(49)60)70-53(65)61(42-18-12-8-13-19-42)43-20-14-9-15-21-43;1-53(2)32-50-44-43-45(52-46(51-44)62-47(58)55(38-16-10-6-11-17-38)39-18-12-7-13-19-39)54(33-49-43)29-40(57)28-34(30-56)31-61-48(35-14-8-5-9-15-35,36-20-24-41(59-3)25-21-36)37-22-26-42(60-4)27-23-37;1-29(2)15-26-21-20-22(30(16-25-20)13-19(33)14-32)28-23(27-21)35-24(34)31(17-9-5-3-6-10-17)18-11-7-4-8-12-18;1-27-22-12-8-19(9-13-22)24(29-17-21(25)16-26,18-6-4-3-5-7-18)20-10-14-23(28-2)15-11-20;1-28(2)13-25-20-19-21(29(14-24-19)15-33-16-31)27-22(26-20)34-23(32)30(17-9-5-3-6-10-17)18-11-7-4-8-12-18;1-2;;;;;/h9-17,19-32,39-43H,18,34-38H2,1-8H3;7-25,27-30,36-38H,6,26,31-35H2,1-5H3;5-27,32-34,56H,28-31H2,1-4H3;3-12,15-16,19,32-33H,13-14H2,1-2H3;3-15,21,26H,16-17,25H2,1-2H3;3-14,16H,15H2,1-2H3;1-2H3;5*1H4/t43-,75?;38-;34-;19-;21-;;;;;;;/m01101......./s1
InChIKeyANUFGFIQIQTCFV-NEISGGEISA-N
XLogP42.34
TPSA827.77 Ų
H-Bond Donors5
H-Bond Acceptors64
Rotatable Bonds92
Heavy Atoms312
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004252.93
LogP ≤ 542.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1064

Analyze (2R)-2-amino-3-[bis(4-methoxyphenyl)-phenylmethoxy]propan-1-ol;[9-[(4S)-4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-oxopentyl]-6-(dimethylaminomethylideneamino)purin-2-yl] N,N-diphenylcarbamate;[(2S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-(dimethylaminomethylideneamino)-2-(diphenylcarbamoyloxy)purin-9-yl]-4-oxopentyl] 4-oxohexanoate;[9-[(4R)-4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-hydroxy-2-oxopentyl]-6-(dimethylaminomethylideneamino)purin-2-yl] N,N-diphenylcarbamate;[9-[(2S)-2,3-dihydroxypropyl]-6-(dimethylaminomethylideneamino)purin-2-yl] N,N-diphenylcarbamate;[6-(dimethylaminomethylideneamino)-2-(diphenylcarbamoyloxy)purin-9-yl]methyl formate;ethane;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[bis(4-methoxyphenyl)-phenylmethoxy]propan-1-ol;[9-[(4S)-4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-oxopentyl]-6-(dimethylaminomethylideneamino)purin-2-yl] N,N-diphenylcarbamate;[(2S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-(dimethylaminomethylideneamino)-2-(diphenylcarbamoyloxy)purin-9-yl]-4-oxopentyl] 4-oxohexanoate;[9-[(4R)-4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-hydroxy-2-oxopentyl]-6-(dimethylaminomethylideneamino)purin-2-yl] N,N-diphenylcarbamate;[9-[(2S)-2,3-dihydroxypropyl]-6-(dimethylaminomethylideneamino)purin-2-yl] N,N-diphenylcarbamate;[6-(dimethylaminomethylideneamino)-2-(diphenylcarbamoyloxy)purin-9-yl]methyl formate;ethane;methane?
The IUPAC name of (2R)-2-amino-3-[bis(4-methoxyphenyl)-phenylmethoxy]propan-1-ol;[9-[(4S)-4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-oxopentyl]-6-(dimethylaminomethylideneamino)purin-2-yl] N,N-diphenylcarbamate;[(2S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-(dimethylaminomethylideneamino)-2-(diphenylcarbamoyloxy)purin-9-yl]-4-oxopentyl] 4-oxohexanoate;[9-[(4R)-4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-hydroxy-2-oxopentyl]-6-(dimethylaminomethylideneamino)purin-2-yl] N,N-diphenylcarbamate;[9-[(2S)-2,3-dihydroxypropyl]-6-(dimethylaminomethylideneamino)purin-2-yl] N,N-diphenylcarbamate;[6-(dimethylaminomethylideneamino)-2-(diphenylcarbamoyloxy)purin-9-yl]methyl formate;ethane;methane (CID 157173925) is (2R)-2-amino-3-[bis(4-methoxyphenyl)-phenylmethoxy]propan-1-ol;[9-[(4S)-4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-oxopentyl]-6-(dimethylaminomethylideneamino)purin-2-yl] N,N-diphenylcarbamate;[(2S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-(dimethylaminomethylideneamino)-2-(diphenylcarbamoyloxy)purin-9-yl]-4-oxopentyl] 4-oxohexanoate;[9-[(4R)-4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-hydroxy-2-oxopentyl]-6-(dimethylaminomethylideneamino)purin-2-yl] N,N-diphenylcarbamate;[9-[(2S)-2,3-dihydroxypropyl]-6-(dimethylaminomethylideneamino)purin-2-yl] N,N-diphenylcarbamate;[6-(dimethylaminomethylideneamino)-2-(diphenylcarbamoyloxy)purin-9-yl]methyl formate;ethane;methane.
What is the SMILES notation for (2R)-2-amino-3-[bis(4-methoxyphenyl)-phenylmethoxy]propan-1-ol;[9-[(4S)-4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-oxopentyl]-6-(dimethylaminomethylideneamino)purin-2-yl] N,N-diphenylcarbamate;[(2S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-(dimethylaminomethylideneamino)-2-(diphenylcarbamoyloxy)purin-9-yl]-4-oxopentyl] 4-oxohexanoate;[9-[(4R)-4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-hydroxy-2-oxopentyl]-6-(dimethylaminomethylideneamino)purin-2-yl] N,N-diphenylcarbamate;[9-[(2S)-2,3-dihydroxypropyl]-6-(dimethylaminomethylideneamino)purin-2-yl] N,N-diphenylcarbamate;[6-(dimethylaminomethylideneamino)-2-(diphenylcarbamoyloxy)purin-9-yl]methyl formate;ethane;methane?
The canonical SMILES for (2R)-2-amino-3-[bis(4-methoxyphenyl)-phenylmethoxy]propan-1-ol;[9-[(4S)-4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-oxopentyl]-6-(dimethylaminomethylideneamino)purin-2-yl] N,N-diphenylcarbamate;[(2S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-(dimethylaminomethylideneamino)-2-(diphenylcarbamoyloxy)purin-9-yl]-4-oxopentyl] 4-oxohexanoate;[9-[(4R)-4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-hydroxy-2-oxopentyl]-6-(dimethylaminomethylideneamino)purin-2-yl] N,N-diphenylcarbamate;[9-[(2S)-2,3-dihydroxypropyl]-6-(dimethylaminomethylideneamino)purin-2-yl] N,N-diphenylcarbamate;[6-(dimethylaminomethylideneamino)-2-(diphenylcarbamoyloxy)purin-9-yl]methyl formate;ethane;methane is C.C.C.C.C.CC.CCC(=O)CCC(=O)OC[C@H](COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1)CC(=O)Cn1cnc2c(N=CN(C)C)nc(OC(=O)N(c3ccccc3)c3ccccc3)nc21.CN(C)C=Nc1nc(OC(=O)N(c2ccccc2)c2ccccc2)nc2c1ncn2COC=O.CN(C)C=Nc1nc(OC(=O)N(c2ccccc2)c2ccccc2)nc2c1ncn2C[C@H](O)CO.COc1ccc(C(OC[C@@H](CO)CC(=O)Cn2cnc3c(N=CN(C)C)nc(OC(=O)N(c4ccccc4)c4ccccc4)nc32)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OC[C@@H](COP(OCCC#N)N(C(C)C)C(C)C)CC(=O)Cn2cnc3c(N=CN(C)C)nc(OC(=O)N(c4ccccc4)c4ccccc4)nc32)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OC[C@H](N)CO)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of (2R)-2-amino-3-[bis(4-methoxyphenyl)-phenylmethoxy]propan-1-ol;[9-[(4S)-4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-oxopentyl]-6-(dimethylaminomethylideneamino)purin-2-yl] N,N-diphenylcarbamate;[(2S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-(dimethylaminomethylideneamino)-2-(diphenylcarbamoyloxy)purin-9-yl]-4-oxopentyl] 4-oxohexanoate;[9-[(4R)-4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-hydroxy-2-oxopentyl]-6-(dimethylaminomethylideneamino)purin-2-yl] N,N-diphenylcarbamate;[9-[(2S)-2,3-dihydroxypropyl]-6-(dimethylaminomethylideneamino)purin-2-yl] N,N-diphenylcarbamate;[6-(dimethylaminomethylideneamino)-2-(diphenylcarbamoyloxy)purin-9-yl]methyl formate;ethane;methane?
The InChIKey is ANUFGFIQIQTCFV-NEISGGEISA-N. The full InChI is InChI=1S/C57H64N9O8P.C54H55N7O9.C48H47N7O7.C24H25N7O4.C24H27NO4.C23H21N7O4.C2H6.5CH4/c1-41(2)66(42(3)4)75(72-34-18-33-58)73-38-43(37-71-57(44-19-12-9-13-20-44,45-25-29-50(69-7)30-26-45)46-27-31-51(70-8)32-28-46)35-49(67)36-64-40-59-52-53(60-39-63(5)6)61-55(62-54(52)64)74-56(68)65(47-21-14-10-15-22-47)48-23-16-11-17-24-48;1-6-44(62)26-31-48(64)68-34-38(35-69-54(39-16-10-7-11-17-39,40-22-27-46(66-4)28-23-40)41-24-29-47(67-5)30-25-41)32-45(63)33-60-37-55-49-50(56-36-59(2)3)57-52(58-51(49)60)70-53(65)61(42-18-12-8-13-19-42)43-20-14-9-15-21-43;1-53(2)32-50-44-43-45(52-46(51-44)62-47(58)55(38-16-10-6-11-17-38)39-18-12-7-13-19-39)54(33-49-43)29-40(57)28-34(30-56)31-61-48(35-14-8-5-9-15-35,36-20-24-41(59-3)25-21-36)37-22-26-42(60-4)27-23-37;1-29(2)15-26-21-20-22(30(16-25-20)13-19(33)14-32)28-23(27-21)35-24(34)31(17-9-5-3-6-10-17)18-11-7-4-8-12-18;1-27-22-12-8-19(9-13-22)24(29-17-21(25)16-26,18-6-4-3-5-7-18)20-10-14-23(28-2)15-11-20;1-28(2)13-25-20-19-21(29(14-24-19)15-33-16-31)27-22(26-20)34-23(32)30(17-9-5-3-6-10-17)18-11-7-4-8-12-18;1-2;;;;;/h9-17,19-32,39-43H,18,34-38H2,1-8H3;7-25,27-30,36-38H,6,26,31-35H2,1-5H3;5-27,32-34,56H,28-31H2,1-4H3;3-12,15-16,19,32-33H,13-14H2,1-2H3;3-15,21,26H,16-17,25H2,1-2H3;3-14,16H,15H2,1-2H3;1-2H3;5*1H4/t43-,75?;38-;34-;19-;21-;;;;;;;/m01101......./s1.
What are the key properties of (2R)-2-amino-3-[bis(4-methoxyphenyl)-phenylmethoxy]propan-1-ol;[9-[(4S)-4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-oxopentyl]-6-(dimethylaminomethylideneamino)purin-2-yl] N,N-diphenylcarbamate;[(2S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-(dimethylaminomethylideneamino)-2-(diphenylcarbamoyloxy)purin-9-yl]-4-oxopentyl] 4-oxohexanoate;[9-[(4R)-4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-hydroxy-2-oxopentyl]-6-(dimethylaminomethylideneamino)purin-2-yl] N,N-diphenylcarbamate;[9-[(2S)-2,3-dihydroxypropyl]-6-(dimethylaminomethylideneamino)purin-2-yl] N,N-diphenylcarbamate;[6-(dimethylaminomethylideneamino)-2-(diphenylcarbamoyloxy)purin-9-yl]methyl formate;ethane;methane?
(2R)-2-amino-3-[bis(4-methoxyphenyl)-phenylmethoxy]propan-1-ol;[9-[(4S)-4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-oxopentyl]-6-(dimethylaminomethylideneamino)purin-2-yl] N,N-diphenylcarbamate;[(2S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-(dimethylaminomethylideneamino)-2-(diphenylcarbamoyloxy)purin-9-yl]-4-oxopentyl] 4-oxohexanoate;[9-[(4R)-4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-hydroxy-2-oxopentyl]-6-(dimethylaminomethylideneamino)purin-2-yl] N,N-diphenylcarbamate;[9-[(2S)-2,3-dihydroxypropyl]-6-(dimethylaminomethylideneamino)purin-2-yl] N,N-diphenylcarbamate;[6-(dimethylaminomethylideneamino)-2-(diphenylcarbamoyloxy)purin-9-yl]methyl formate;ethane;methane has a molecular weight of 4252.93 g/mol, XLogP of 42.34, 92 rotatable bonds, 5 hydrogen bond donors, and 64 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[bis(4-methoxyphenyl)-phenylmethoxy]propan-1-ol;[9-[(4S)-4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-oxopentyl]-6-(dimethylaminomethylideneamino)purin-2-yl] N,N-diphenylcarbamate;[(2S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-(dimethylaminomethylideneamino)-2-(diphenylcarbamoyloxy)purin-9-yl]-4-oxopentyl] 4-oxohexanoate;[9-[(4R)-4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-hydroxy-2-oxopentyl]-6-(dimethylaminomethylideneamino)purin-2-yl] N,N-diphenylcarbamate;[9-[(2S)-2,3-dihydroxypropyl]-6-(dimethylaminomethylideneamino)purin-2-yl] N,N-diphenylcarbamate;[6-(dimethylaminomethylideneamino)-2-(diphenylcarbamoyloxy)purin-9-yl]methyl formate;ethane;methane is sourced from PubChem (CID 157173925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).