[[(2S)-6-[2-amino-7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-9-ium-9-yl]-4-benzylmorpholin-2-yl]methoxy-oxidophosphoryl] [[(3S,4R,5R)-5-(2-amino-6-methylidene-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate;[[(2S)-6-[2-amino-7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-9-ium-9-yl]-4-methylmorpholin-2-yl]methoxy-oxidophosphoryl] [[(3S,4R,5R)-5-(2-amino-6-methylidene-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate;[[(3S,4R,5R)-5-(2-amino-6-methylidene-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(2S)-2-[1-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-2-hydroxyethoxy]-3-hydroxypropoxy]-oxidophosphoryl] phosphate;[2-[(2R,3S,4R,5R)-5-(2-amino-4-methylidene-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy-hydroxyphosphoryl] [[(2R,3S,4S,5R,6R)-6-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4,5-trihydroxyoxan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate

C113H146Cl2N41O67P12-5 — CID 160674476

IUPAC[[(2S)-6-[2-amino-7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-9-ium-9-yl]-4-benzylmorpholin-2-yl]methoxy-oxidophosphoryl] [[(3S,4R,5R)-5-(2-amino-6-methylidene-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate;[[(2S)-6-[2-amino-7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-9-ium-9-yl]-4-methylmorpholin-2-yl]methoxy-oxidophosphoryl] [[(3S,4R,5R)-5-(2-amino-6-methylidene-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate;[[(3S,4R,5R)-5-(2-amino-6-methylidene-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(2S)-2-[1-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-2-hydroxyethoxy]-3-hydroxypropoxy]-oxidophosphoryl] phosphate;[2-[(2R,3S,4R,5R)-5-(2-amino-4-methylidene-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy-hydroxyphosphoryl] [[(2R,3S,4S,5R,6R)-6-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4,5-trihydroxyoxan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
SMILESC=C1NC(N)=Nc2c1ccn2[C@@H]1O[C@H](CCOP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H]([n+]3cn(C)c4c(=O)[nH]c(N)nc43)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H]1O.C=C1NC(N)=Nc2c1ncn2[C@@H]1OC(COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@@H]2CN(C)CC([n+]3cn(CCOc4ccc(Cl)cc4)c4c(=O)[nH]c(N)nc43)O2)[C@@H](O)[C@H]1O.C=C1NC(N)=Nc2c1ncn2[C@@H]1OC(COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@@H]2CN(Cc3ccccc3)CC([n+]3cn(CCOc4ccc(Cl)cc4)c4c(=O)[nH]c(N)nc43)O2)[C@@H](O)[C@H]1O.C=C1NC(N)=Nc2c1ncn2[C@@H]1OC(COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@H](CO)OC(CO)[n+]2cn(C)c3c(=O)[nH]c(N)nc32)[C@@H](O)[C@H]1O
InChIInChI=1S/C36H43ClN11O16P3.C30H39ClN11O16P3.C25H36N9O18P3.C22H33N10O17P3/c1-20-27-31(42-35(38)41-20)47(18-40-27)34-30(50)29(49)25(62-34)17-60-66(54,55)64-67(56,57)63-65(52,53)59-16-24-14-45(13-21-5-3-2-4-6-21)15-26(61-24)48-19-46(28-32(48)43-36(39)44-33(28)51)11-12-58-23-9-7-22(37)8-10-23;1-15-21-25(36-29(32)35-15)41(13-34-21)28-24(44)23(43)19(56-28)12-54-60(48,49)58-61(50,51)57-59(46,47)53-11-18-9-39(2)10-20(55-18)42-14-40(22-26(42)37-30(33)38-27(22)45)7-8-52-17-5-3-16(31)4-6-17;1-9-10-3-5-33(19(10)29-24(26)28-9)22-17(38)14(35)11(49-22)4-6-47-53(41,42)51-55(45,46)52-54(43,44)48-7-12-15(36)16(37)18(39)23(50-12)34-8-32(2)13-20(34)30-25(27)31-21(13)40;1-9-13-17(27-21(23)26-9)31(7-25-13)20-16(36)15(35)11(47-20)6-45-51(40,41)49-52(42,43)48-50(38,39)44-5-10(3-33)46-12(4-34)32-8-30(2)14-18(32)28-22(24)29-19(14)37/h2-10,18-19,24-26,29-30,34,49-50H,1,11-17H2,(H8-,38,39,41,42,43,44,51,52,53,54,55,56,57);3-6,13-14,18-20,23-24,28,43-44H,1,7-12H2,2H3,(H8-,32,33,35,36,37,38,45,46,47,48,49,50,51);3,5,8,11-12,14-18,22-23,35-39H,1,4,6-7H2,2H3,(H8-,26,27,28,29,30,31,40,41,42,43,44,45,46);7-8,10-12,15-16,20,33-36H,1,3-6H2,2H3,(H8-,23,24,26,27,28,29,37,38,39,40,41,42,43)/p-5/t24-,25?,26?,29+,30+,34+;18-,19?,20?,23+,24+,28+;11-,12-,14-,15-,16+,17-,18-,22-,23-;10-,11?,12?,15+,16+,20+/m0010/s1
InChIKeyRNIYKGLFNIURLK-XMEXJBJOSA-I
MW3593.22 g/mol
LogP-12.09
Rot. Bonds63

About [[(2S)-6-[2-amino-7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-9-ium-9-yl]-4-benzylmorpholin-2-yl]methoxy-oxidophosphoryl] [[(3S,4R,5R)-5-(2-amino-6-methylidene-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate;[[(2S)-6-[2-amino-7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-9-ium-9-yl]-4-methylmorpholin-2-yl]methoxy-oxidophosphoryl] [[(3S,4R,5R)-5-(2-amino-6-methylidene-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate;[[(3S,4R,5R)-5-(2-amino-6-methylidene-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(2S)-2-[1-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-2-hydroxyethoxy]-3-hydroxypropoxy]-oxidophosphoryl] phosphate;[2-[(2R,3S,4R,5R)-5-(2-amino-4-methylidene-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy-hydroxyphosphoryl] [[(2R,3S,4S,5R,6R)-6-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4,5-trihydroxyoxan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate

[[(2S)-6-[2-amino-7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-9-ium-9-yl]-4-benzylmorpholin-2-yl]methoxy-oxidophosphoryl] [[(3S,4R,5R)-5-(2-amino-6-methylidene-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate;[[(2S)-6-[2-amino-7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-9-ium-9-yl]-4-methylmorpholin-2-yl]methoxy-oxidophosphoryl] [[(3S,4R,5R)-5-(2-amino-6-methylidene-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate;[[(3S,4R,5R)-5-(2-amino-6-methylidene-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(2S)-2-[1-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-2-hydroxyethoxy]-3-hydroxypropoxy]-oxidophosphoryl] phosphate;[2-[(2R,3S,4R,5R)-5-(2-amino-4-methylidene-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy-hydroxyphosphoryl] [[(2R,3S,4S,5R,6R)-6-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4,5-trihydroxyoxan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate (PubChem CID 160674476) has the molecular formula C113H146Cl2N41O67P12-5 and a molecular weight of 3593.22 g/mol. Its IUPAC name is [[(2S)-6-[2-amino-7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-9-ium-9-yl]-4-benzylmorpholin-2-yl]methoxy-oxidophosphoryl] [[(3S,4R,5R)-5-(2-amino-6-methylidene-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate;[[(2S)-6-[2-amino-7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-9-ium-9-yl]-4-methylmorpholin-2-yl]methoxy-oxidophosphoryl] [[(3S,4R,5R)-5-(2-amino-6-methylidene-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate;[[(3S,4R,5R)-5-(2-amino-6-methylidene-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(2S)-2-[1-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-2-hydroxyethoxy]-3-hydroxypropoxy]-oxidophosphoryl] phosphate;[2-[(2R,3S,4R,5R)-5-(2-amino-4-methylidene-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy-hydroxyphosphoryl] [[(2R,3S,4S,5R,6R)-6-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4,5-trihydroxyoxan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate.

Molecular Properties

Compound Name[[(2S)-6-[2-amino-7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-9-ium-9-yl]-4-benzylmorpholin-2-yl]methoxy-oxidophosphoryl] [[(3S,4R,5R)-5-(2-amino-6-methylidene-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate;[[(2S)-6-[2-amino-7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-9-ium-9-yl]-4-methylmorpholin-2-yl]methoxy-oxidophosphoryl] [[(3S,4R,5R)-5-(2-amino-6-methylidene-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate;[[(3S,4R,5R)-5-(2-amino-6-methylidene-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(2S)-2-[1-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-2-hydroxyethoxy]-3-hydroxypropoxy]-oxidophosphoryl] phosphate;[2-[(2R,3S,4R,5R)-5-(2-amino-4-methylidene-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy-hydroxyphosphoryl] [[(2R,3S,4S,5R,6R)-6-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4,5-trihydroxyoxan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
PubChem CID160674476
Molecular FormulaC113H146Cl2N41O67P12-5
Molecular Weight3593.22 g/mol
Exact Mass3590.55
IUPAC Name[[(2S)-6-[2-amino-7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-9-ium-9-yl]-4-benzylmorpholin-2-yl]methoxy-oxidophosphoryl] [[(3S,4R,5R)-5-(2-amino-6-methylidene-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate;[[(2S)-6-[2-amino-7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-9-ium-9-yl]-4-methylmorpholin-2-yl]methoxy-oxidophosphoryl] [[(3S,4R,5R)-5-(2-amino-6-methylidene-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate;[[(3S,4R,5R)-5-(2-amino-6-methylidene-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(2S)-2-[1-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-2-hydroxyethoxy]-3-hydroxypropoxy]-oxidophosphoryl] phosphate;[2-[(2R,3S,4R,5R)-5-(2-amino-4-methylidene-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy-hydroxyphosphoryl] [[(2R,3S,4S,5R,6R)-6-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4,5-trihydroxyoxan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
SMILESC=C1NC(N)=Nc2c1ccn2[C@@H]1O[C@H](CCOP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H]([n+]3cn(C)c4c(=O)[nH]c(N)nc43)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H]1O.C=C1NC(N)=Nc2c1ncn2[C@@H]1OC(COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@@H]2CN(C)CC([n+]3cn(CCOc4ccc(Cl)cc4)c4c(=O)[nH]c(N)nc43)O2)[C@@H](O)[C@H]1O.C=C1NC(N)=Nc2c1ncn2[C@@H]1OC(COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@@H]2CN(Cc3ccccc3)CC([n+]3cn(CCOc4ccc(Cl)cc4)c4c(=O)[nH]c(N)nc43)O2)[C@@H](O)[C@H]1O.C=C1NC(N)=Nc2c1ncn2[C@@H]1OC(COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@H](CO)OC(CO)[n+]2cn(C)c3c(=O)[nH]c(N)nc32)[C@@H](O)[C@H]1O
InChIInChI=1S/C36H43ClN11O16P3.C30H39ClN11O16P3.C25H36N9O18P3.C22H33N10O17P3/c1-20-27-31(42-35(38)41-20)47(18-40-27)34-30(50)29(49)25(62-34)17-60-66(54,55)64-67(56,57)63-65(52,53)59-16-24-14-45(13-21-5-3-2-4-6-21)15-26(61-24)48-19-46(28-32(48)43-36(39)44-33(28)51)11-12-58-23-9-7-22(37)8-10-23;1-15-21-25(36-29(32)35-15)41(13-34-21)28-24(44)23(43)19(56-28)12-54-60(48,49)58-61(50,51)57-59(46,47)53-11-18-9-39(2)10-20(55-18)42-14-40(22-26(42)37-30(33)38-27(22)45)7-8-52-17-5-3-16(31)4-6-17;1-9-10-3-5-33(19(10)29-24(26)28-9)22-17(38)14(35)11(49-22)4-6-47-53(41,42)51-55(45,46)52-54(43,44)48-7-12-15(36)16(37)18(39)23(50-12)34-8-32(2)13-20(34)30-25(27)31-21(13)40;1-9-13-17(27-21(23)26-9)31(7-25-13)20-16(36)15(35)11(47-20)6-45-51(40,41)49-52(42,43)48-50(38,39)44-5-10(3-33)46-12(4-34)32-8-30(2)14-18(32)28-22(24)29-19(14)37/h2-10,18-19,24-26,29-30,34,49-50H,1,11-17H2,(H8-,38,39,41,42,43,44,51,52,53,54,55,56,57);3-6,13-14,18-20,23-24,28,43-44H,1,7-12H2,2H3,(H8-,32,33,35,36,37,38,45,46,47,48,49,50,51);3,5,8,11-12,14-18,22-23,35-39H,1,4,6-7H2,2H3,(H8-,26,27,28,29,30,31,40,41,42,43,44,45,46);7-8,10-12,15-16,20,33-36H,1,3-6H2,2H3,(H8-,23,24,26,27,28,29,37,38,39,40,41,42,43)/p-5/t24-,25?,26?,29+,30+,34+;18-,19?,20?,23+,24+,28+;11-,12-,14-,15-,16+,17-,18-,22-,23-;10-,11?,12?,15+,16+,20+/m0010/s1
InChIKeyRNIYKGLFNIURLK-XMEXJBJOSA-I
XLogP-12.09
TPSA1564.87 Ų
H-Bond Donors32
H-Bond Acceptors97
Rotatable Bonds63
Heavy Atoms235
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003593.22
LogP ≤ 5-12.09
H-Bond Donors ≤ 532
H-Bond Acceptors ≤ 1097

Analyze [[(2S)-6-[2-amino-7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-9-ium-9-yl]-4-benzylmorpholin-2-yl]methoxy-oxidophosphoryl] [[(3S,4R,5R)-5-(2-amino-6-methylidene-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate;[[(2S)-6-[2-amino-7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-9-ium-9-yl]-4-methylmorpholin-2-yl]methoxy-oxidophosphoryl] [[(3S,4R,5R)-5-(2-amino-6-methylidene-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate;[[(3S,4R,5R)-5-(2-amino-6-methylidene-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(2S)-2-[1-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-2-hydroxyethoxy]-3-hydroxypropoxy]-oxidophosphoryl] phosphate;[2-[(2R,3S,4R,5R)-5-(2-amino-4-methylidene-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy-hydroxyphosphoryl] [[(2R,3S,4S,5R,6R)-6-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4,5-trihydroxyoxan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate 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 [[(2S)-6-[2-amino-7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-9-ium-9-yl]-4-benzylmorpholin-2-yl]methoxy-oxidophosphoryl] [[(3S,4R,5R)-5-(2-amino-6-methylidene-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate;[[(2S)-6-[2-amino-7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-9-ium-9-yl]-4-methylmorpholin-2-yl]methoxy-oxidophosphoryl] [[(3S,4R,5R)-5-(2-amino-6-methylidene-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate;[[(3S,4R,5R)-5-(2-amino-6-methylidene-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(2S)-2-[1-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-2-hydroxyethoxy]-3-hydroxypropoxy]-oxidophosphoryl] phosphate;[2-[(2R,3S,4R,5R)-5-(2-amino-4-methylidene-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy-hydroxyphosphoryl] [[(2R,3S,4S,5R,6R)-6-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4,5-trihydroxyoxan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?
The IUPAC name of [[(2S)-6-[2-amino-7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-9-ium-9-yl]-4-benzylmorpholin-2-yl]methoxy-oxidophosphoryl] [[(3S,4R,5R)-5-(2-amino-6-methylidene-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate;[[(2S)-6-[2-amino-7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-9-ium-9-yl]-4-methylmorpholin-2-yl]methoxy-oxidophosphoryl] [[(3S,4R,5R)-5-(2-amino-6-methylidene-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate;[[(3S,4R,5R)-5-(2-amino-6-methylidene-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(2S)-2-[1-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-2-hydroxyethoxy]-3-hydroxypropoxy]-oxidophosphoryl] phosphate;[2-[(2R,3S,4R,5R)-5-(2-amino-4-methylidene-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy-hydroxyphosphoryl] [[(2R,3S,4S,5R,6R)-6-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4,5-trihydroxyoxan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate (CID 160674476) is [[(2S)-6-[2-amino-7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-9-ium-9-yl]-4-benzylmorpholin-2-yl]methoxy-oxidophosphoryl] [[(3S,4R,5R)-5-(2-amino-6-methylidene-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate;[[(2S)-6-[2-amino-7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-9-ium-9-yl]-4-methylmorpholin-2-yl]methoxy-oxidophosphoryl] [[(3S,4R,5R)-5-(2-amino-6-methylidene-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate;[[(3S,4R,5R)-5-(2-amino-6-methylidene-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(2S)-2-[1-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-2-hydroxyethoxy]-3-hydroxypropoxy]-oxidophosphoryl] phosphate;[2-[(2R,3S,4R,5R)-5-(2-amino-4-methylidene-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy-hydroxyphosphoryl] [[(2R,3S,4S,5R,6R)-6-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4,5-trihydroxyoxan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate.
What is the SMILES notation for [[(2S)-6-[2-amino-7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-9-ium-9-yl]-4-benzylmorpholin-2-yl]methoxy-oxidophosphoryl] [[(3S,4R,5R)-5-(2-amino-6-methylidene-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate;[[(2S)-6-[2-amino-7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-9-ium-9-yl]-4-methylmorpholin-2-yl]methoxy-oxidophosphoryl] [[(3S,4R,5R)-5-(2-amino-6-methylidene-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate;[[(3S,4R,5R)-5-(2-amino-6-methylidene-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(2S)-2-[1-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-2-hydroxyethoxy]-3-hydroxypropoxy]-oxidophosphoryl] phosphate;[2-[(2R,3S,4R,5R)-5-(2-amino-4-methylidene-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy-hydroxyphosphoryl] [[(2R,3S,4S,5R,6R)-6-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4,5-trihydroxyoxan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?
The canonical SMILES for [[(2S)-6-[2-amino-7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-9-ium-9-yl]-4-benzylmorpholin-2-yl]methoxy-oxidophosphoryl] [[(3S,4R,5R)-5-(2-amino-6-methylidene-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate;[[(2S)-6-[2-amino-7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-9-ium-9-yl]-4-methylmorpholin-2-yl]methoxy-oxidophosphoryl] [[(3S,4R,5R)-5-(2-amino-6-methylidene-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate;[[(3S,4R,5R)-5-(2-amino-6-methylidene-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(2S)-2-[1-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-2-hydroxyethoxy]-3-hydroxypropoxy]-oxidophosphoryl] phosphate;[2-[(2R,3S,4R,5R)-5-(2-amino-4-methylidene-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy-hydroxyphosphoryl] [[(2R,3S,4S,5R,6R)-6-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4,5-trihydroxyoxan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate is C=C1NC(N)=Nc2c1ccn2[C@@H]1O[C@H](CCOP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H]([n+]3cn(C)c4c(=O)[nH]c(N)nc43)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H]1O.C=C1NC(N)=Nc2c1ncn2[C@@H]1OC(COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@@H]2CN(C)CC([n+]3cn(CCOc4ccc(Cl)cc4)c4c(=O)[nH]c(N)nc43)O2)[C@@H](O)[C@H]1O.C=C1NC(N)=Nc2c1ncn2[C@@H]1OC(COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@@H]2CN(Cc3ccccc3)CC([n+]3cn(CCOc4ccc(Cl)cc4)c4c(=O)[nH]c(N)nc43)O2)[C@@H](O)[C@H]1O.C=C1NC(N)=Nc2c1ncn2[C@@H]1OC(COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@H](CO)OC(CO)[n+]2cn(C)c3c(=O)[nH]c(N)nc32)[C@@H](O)[C@H]1O.
What is the InChIKey of [[(2S)-6-[2-amino-7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-9-ium-9-yl]-4-benzylmorpholin-2-yl]methoxy-oxidophosphoryl] [[(3S,4R,5R)-5-(2-amino-6-methylidene-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate;[[(2S)-6-[2-amino-7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-9-ium-9-yl]-4-methylmorpholin-2-yl]methoxy-oxidophosphoryl] [[(3S,4R,5R)-5-(2-amino-6-methylidene-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate;[[(3S,4R,5R)-5-(2-amino-6-methylidene-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(2S)-2-[1-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-2-hydroxyethoxy]-3-hydroxypropoxy]-oxidophosphoryl] phosphate;[2-[(2R,3S,4R,5R)-5-(2-amino-4-methylidene-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy-hydroxyphosphoryl] [[(2R,3S,4S,5R,6R)-6-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4,5-trihydroxyoxan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?
The InChIKey is RNIYKGLFNIURLK-XMEXJBJOSA-I. The full InChI is InChI=1S/C36H43ClN11O16P3.C30H39ClN11O16P3.C25H36N9O18P3.C22H33N10O17P3/c1-20-27-31(42-35(38)41-20)47(18-40-27)34-30(50)29(49)25(62-34)17-60-66(54,55)64-67(56,57)63-65(52,53)59-16-24-14-45(13-21-5-3-2-4-6-21)15-26(61-24)48-19-46(28-32(48)43-36(39)44-33(28)51)11-12-58-23-9-7-22(37)8-10-23;1-15-21-25(36-29(32)35-15)41(13-34-21)28-24(44)23(43)19(56-28)12-54-60(48,49)58-61(50,51)57-59(46,47)53-11-18-9-39(2)10-20(55-18)42-14-40(22-26(42)37-30(33)38-27(22)45)7-8-52-17-5-3-16(31)4-6-17;1-9-10-3-5-33(19(10)29-24(26)28-9)22-17(38)14(35)11(49-22)4-6-47-53(41,42)51-55(45,46)52-54(43,44)48-7-12-15(36)16(37)18(39)23(50-12)34-8-32(2)13-20(34)30-25(27)31-21(13)40;1-9-13-17(27-21(23)26-9)31(7-25-13)20-16(36)15(35)11(47-20)6-45-51(40,41)49-52(42,43)48-50(38,39)44-5-10(3-33)46-12(4-34)32-8-30(2)14-18(32)28-22(24)29-19(14)37/h2-10,18-19,24-26,29-30,34,49-50H,1,11-17H2,(H8-,38,39,41,42,43,44,51,52,53,54,55,56,57);3-6,13-14,18-20,23-24,28,43-44H,1,7-12H2,2H3,(H8-,32,33,35,36,37,38,45,46,47,48,49,50,51);3,5,8,11-12,14-18,22-23,35-39H,1,4,6-7H2,2H3,(H8-,26,27,28,29,30,31,40,41,42,43,44,45,46);7-8,10-12,15-16,20,33-36H,1,3-6H2,2H3,(H8-,23,24,26,27,28,29,37,38,39,40,41,42,43)/p-5/t24-,25?,26?,29+,30+,34+;18-,19?,20?,23+,24+,28+;11-,12-,14-,15-,16+,17-,18-,22-,23-;10-,11?,12?,15+,16+,20+/m0010/s1.
What are the key properties of [[(2S)-6-[2-amino-7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-9-ium-9-yl]-4-benzylmorpholin-2-yl]methoxy-oxidophosphoryl] [[(3S,4R,5R)-5-(2-amino-6-methylidene-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate;[[(2S)-6-[2-amino-7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-9-ium-9-yl]-4-methylmorpholin-2-yl]methoxy-oxidophosphoryl] [[(3S,4R,5R)-5-(2-amino-6-methylidene-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate;[[(3S,4R,5R)-5-(2-amino-6-methylidene-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(2S)-2-[1-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-2-hydroxyethoxy]-3-hydroxypropoxy]-oxidophosphoryl] phosphate;[2-[(2R,3S,4R,5R)-5-(2-amino-4-methylidene-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy-hydroxyphosphoryl] [[(2R,3S,4S,5R,6R)-6-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4,5-trihydroxyoxan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?
[[(2S)-6-[2-amino-7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-9-ium-9-yl]-4-benzylmorpholin-2-yl]methoxy-oxidophosphoryl] [[(3S,4R,5R)-5-(2-amino-6-methylidene-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate;[[(2S)-6-[2-amino-7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-9-ium-9-yl]-4-methylmorpholin-2-yl]methoxy-oxidophosphoryl] [[(3S,4R,5R)-5-(2-amino-6-methylidene-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate;[[(3S,4R,5R)-5-(2-amino-6-methylidene-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(2S)-2-[1-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-2-hydroxyethoxy]-3-hydroxypropoxy]-oxidophosphoryl] phosphate;[2-[(2R,3S,4R,5R)-5-(2-amino-4-methylidene-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy-hydroxyphosphoryl] [[(2R,3S,4S,5R,6R)-6-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4,5-trihydroxyoxan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate has a molecular weight of 3593.22 g/mol, XLogP of -12.09, 63 rotatable bonds, 32 hydrogen bond donors, and 97 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S)-6-[2-amino-7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-9-ium-9-yl]-4-benzylmorpholin-2-yl]methoxy-oxidophosphoryl] [[(3S,4R,5R)-5-(2-amino-6-methylidene-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate;[[(2S)-6-[2-amino-7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-9-ium-9-yl]-4-methylmorpholin-2-yl]methoxy-oxidophosphoryl] [[(3S,4R,5R)-5-(2-amino-6-methylidene-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate;[[(3S,4R,5R)-5-(2-amino-6-methylidene-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(2S)-2-[1-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-2-hydroxyethoxy]-3-hydroxypropoxy]-oxidophosphoryl] phosphate;[2-[(2R,3S,4R,5R)-5-(2-amino-4-methylidene-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy-hydroxyphosphoryl] [[(2R,3S,4S,5R,6R)-6-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4,5-trihydroxyoxan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate is sourced from PubChem (CID 160674476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).