[[(2R,5R)-5-[4-amino-5-[3-[[2-[2-[3-[12-[[2-[3-(1,3-benzothiazol-2-yl)-9-ethyl-2-oxo-7,8-dihydro-6H-pyrano[3,2-g]quinolin-4-yl]benzoyl]amino]-9-oxododecanoyl]phenoxy]-1-prop-2-enoxyethoxy]acetyl]amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-(prop-2-enoxymethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,5R)-5-[4-amino-5-[3-[[2-[2-[3-[12-(6,7-dimethoxy-3-methyl-13-oxa-17-aza-3-azoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2(11),3,5,7,9,15,21-octaen-17-yl)-9-oxododecanoyl]phenoxy]-1-prop-2-enoxyethoxy]acetyl]amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-(prop-2-enoxymethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-(prop-2-enoxymethoxy)oxolan-2-yl]methoxy-[dihydroxy(trihydroxyphosphaniumyloxy)phosphaniumyl]oxy-dihydroxyphosphanium;2-[3-(3,3-dimethyl-1-phenylindol-2-ylidene)prop-1-enyl]-1-[14-[3-[2-[2-[[(E)-3-[1-[(2R,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-pent-4-enoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]amino]-2-oxoethoxy]-2-prop-2-enoxyethoxy]phenyl]-6,14-dioxotetradecyl]-3,3-dimethylindol-1-ium-5-sulfonate

C221H278N24O82P12S2+4 — CID 165108058

IUPAC[[(2R,5R)-5-[4-amino-5-[3-[[2-[2-[3-[12-[[2-[3-(1,3-benzothiazol-2-yl)-9-ethyl-2-oxo-7,8-dihydro-6H-pyrano[3,2-g]quinolin-4-yl]benzoyl]amino]-9-oxododecanoyl]phenoxy]-1-prop-2-enoxyethoxy]acetyl]amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-(prop-2-enoxymethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,5R)-5-[4-amino-5-[3-[[2-[2-[3-[12-(6,7-dimethoxy-3-methyl-13-oxa-17-aza-3-azoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2(11),3,5,7,9,15,21-octaen-17-yl)-9-oxododecanoyl]phenoxy]-1-prop-2-enoxyethoxy]acetyl]amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-(prop-2-enoxymethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-(prop-2-enoxymethoxy)oxolan-2-yl]methoxy-[dihydroxy(trihydroxyphosphaniumyloxy)phosphaniumyl]oxy-dihydroxyphosphanium;2-[3-(3,3-dimethyl-1-phenylindol-2-ylidene)prop-1-enyl]-1-[14-[3-[2-[2-[[(E)-3-[1-[(2R,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-pent-4-enoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]amino]-2-oxoethoxy]-2-prop-2-enoxyethoxy]phenyl]-6,14-dioxotetradecyl]-3,3-dimethylindol-1-ium-5-sulfonate
SMILESC=CCCCOC1C[C@H](n2cc(/C=C/CNC(=O)COC(COc3cccc(C(=O)CCCCCCCC(=O)CCCCC[N+]4=C(C=CC=C5N(c6ccccc6)c6ccccc6C5(C)C)C(C)(C)c5cc(S(=O)(=O)[O-])ccc54)c3)OCC=C)c(=O)[nH]c2=O)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O.C=CCOCOC1C[C@H](n2cc(C#CCNC(=O)COC(COc3cccc(C(=O)CCCCCCCC(=O)CCCN4CCCc5cc6c(cc54)OCc4cc5cc(OC)c(OC)cc5[n+](C)c4-6)c3)OCC=C)c3c(N)ncnc32)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O.C=CCOCOC1C[C@H](n2cc(C#CCNC(=O)COC(COc3cccc(C(=O)CCCCCCCC(=O)CCCNC(=O)c4ccccc4-c4c(-c5nc6ccccc6s5)c(=O)oc5cc6c(cc45)CCCN6CC)c3)OCC=C)c(N)nc2=O)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O.C=CCOCOC1C[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@@H]1CO[P+](O)(O)O[P+](O)(O)O[P+](O)(O)O
InChIInChI=1S/C73H92N5O23P3S.C69H80N7O23P3S.C65H80N7O22P3.C14H24N5O14P3/c1-7-9-23-44-94-63-47-68(99-64(63)49-98-103(87,88)101-104(89,90)100-102(84,85)86)77-48-53(70(82)75-71(77)83)28-26-41-74-67(81)50-97-69(95-43-8-2)51-96-56-33-24-27-52(45-56)62(80)36-19-12-10-11-17-31-55(79)32-18-14-22-42-76-60-40-39-57(105(91,92)93)46-59(60)73(5,6)65(76)37-25-38-66-72(3,4)58-34-20-21-35-61(58)78(66)54-29-15-13-16-30-54;1-4-34-90-44-94-57-39-61(96-58(57)41-95-101(86,87)99-102(88,89)98-100(83,84)85)76-40-47(65(70)74-69(76)82)21-17-31-71-60(79)42-93-62(91-35-5-2)43-92-49-25-16-20-46(36-49)55(78)29-11-9-7-8-10-23-48(77)24-18-32-72-66(80)51-27-13-12-26-50(51)63-52-37-45-22-19-33-75(6-3)54(45)38-56(52)97-68(81)64(63)67-73-53-28-14-15-30-59(53)103-67;1-6-27-85-42-90-57-35-60(92-58(57)38-91-96(79,80)94-97(81,82)93-95(76,77)78)72-36-45(62-64(66)68-41-69-65(62)72)18-14-24-67-59(75)39-89-61(86-28-7-2)40-87-49-22-13-17-44(30-49)53(74)23-12-10-8-9-11-20-48(73)21-16-26-71-25-15-19-43-31-50-54(34-52(43)71)88-37-47-29-46-32-55(83-4)56(84-5)33-51(46)70(3)63(47)50;1-2-3-28-7-29-8-4-10(19-6-16-11-12(19)17-14(15)18-13(11)20)31-9(8)5-30-35(24,25)33-36(26,27)32-34(21,22)23/h7-8,13,15-16,20-21,24-30,33-35,37-40,45-46,48,63-64,68-69H,1-2,9-12,14,17-19,22-23,31-32,36,41-44,47,49-51H2,3-6H3,(H6-,74,75,81,82,83,84,85,86,87,88,89,90,91,92,93);4-5,12-16,20,25-28,30,36-38,40,57-58,61-62H,1-2,6-11,18-19,22-24,29,31-35,39,41-44H2,3H3,(H,71,79)(H,72,80)(H,86,87)(H,88,89)(H2,70,74,82)(H2,83,84,85);6-7,13,17,22,29-34,36,41,57-58,60-61H,1-2,8-12,15-16,19-21,23-28,35,37-40,42H2,3-5H3,(H6-,66,67,68,69,75,76,77,78,79,80,81,82);2,6,8-10,21-27H,1,3-5,7H2,(H2-,15,17,18,20)/q;;;+2/p+2/b28-26+;;;/t63?,64-,68-,69?;57?,58-,61-,62?;57?,58-,60-,61?;8?,9-,10-/m1111/s1
InChIKeyWOBKQBUPLDNNQT-ZTZRMQSGSA-P
MW5018.56 g/mol
LogP28.59
Rot. Bonds135

About [[(2R,5R)-5-[4-amino-5-[3-[[2-[2-[3-[12-[[2-[3-(1,3-benzothiazol-2-yl)-9-ethyl-2-oxo-7,8-dihydro-6H-pyrano[3,2-g]quinolin-4-yl]benzoyl]amino]-9-oxododecanoyl]phenoxy]-1-prop-2-enoxyethoxy]acetyl]amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-(prop-2-enoxymethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,5R)-5-[4-amino-5-[3-[[2-[2-[3-[12-(6,7-dimethoxy-3-methyl-13-oxa-17-aza-3-azoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2(11),3,5,7,9,15,21-octaen-17-yl)-9-oxododecanoyl]phenoxy]-1-prop-2-enoxyethoxy]acetyl]amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-(prop-2-enoxymethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-(prop-2-enoxymethoxy)oxolan-2-yl]methoxy-[dihydroxy(trihydroxyphosphaniumyloxy)phosphaniumyl]oxy-dihydroxyphosphanium;2-[3-(3,3-dimethyl-1-phenylindol-2-ylidene)prop-1-enyl]-1-[14-[3-[2-[2-[[(E)-3-[1-[(2R,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-pent-4-enoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]amino]-2-oxoethoxy]-2-prop-2-enoxyethoxy]phenyl]-6,14-dioxotetradecyl]-3,3-dimethylindol-1-ium-5-sulfonate

[[(2R,5R)-5-[4-amino-5-[3-[[2-[2-[3-[12-[[2-[3-(1,3-benzothiazol-2-yl)-9-ethyl-2-oxo-7,8-dihydro-6H-pyrano[3,2-g]quinolin-4-yl]benzoyl]amino]-9-oxododecanoyl]phenoxy]-1-prop-2-enoxyethoxy]acetyl]amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-(prop-2-enoxymethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,5R)-5-[4-amino-5-[3-[[2-[2-[3-[12-(6,7-dimethoxy-3-methyl-13-oxa-17-aza-3-azoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2(11),3,5,7,9,15,21-octaen-17-yl)-9-oxododecanoyl]phenoxy]-1-prop-2-enoxyethoxy]acetyl]amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-(prop-2-enoxymethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-(prop-2-enoxymethoxy)oxolan-2-yl]methoxy-[dihydroxy(trihydroxyphosphaniumyloxy)phosphaniumyl]oxy-dihydroxyphosphanium;2-[3-(3,3-dimethyl-1-phenylindol-2-ylidene)prop-1-enyl]-1-[14-[3-[2-[2-[[(E)-3-[1-[(2R,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-pent-4-enoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]amino]-2-oxoethoxy]-2-prop-2-enoxyethoxy]phenyl]-6,14-dioxotetradecyl]-3,3-dimethylindol-1-ium-5-sulfonate (PubChem CID 165108058) has the molecular formula C221H278N24O82P12S2+4 and a molecular weight of 5018.56 g/mol. Its IUPAC name is [[(2R,5R)-5-[4-amino-5-[3-[[2-[2-[3-[12-[[2-[3-(1,3-benzothiazol-2-yl)-9-ethyl-2-oxo-7,8-dihydro-6H-pyrano[3,2-g]quinolin-4-yl]benzoyl]amino]-9-oxododecanoyl]phenoxy]-1-prop-2-enoxyethoxy]acetyl]amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-(prop-2-enoxymethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,5R)-5-[4-amino-5-[3-[[2-[2-[3-[12-(6,7-dimethoxy-3-methyl-13-oxa-17-aza-3-azoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2(11),3,5,7,9,15,21-octaen-17-yl)-9-oxododecanoyl]phenoxy]-1-prop-2-enoxyethoxy]acetyl]amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-(prop-2-enoxymethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-(prop-2-enoxymethoxy)oxolan-2-yl]methoxy-[dihydroxy(trihydroxyphosphaniumyloxy)phosphaniumyl]oxy-dihydroxyphosphanium;2-[3-(3,3-dimethyl-1-phenylindol-2-ylidene)prop-1-enyl]-1-[14-[3-[2-[2-[[(E)-3-[1-[(2R,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-pent-4-enoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]amino]-2-oxoethoxy]-2-prop-2-enoxyethoxy]phenyl]-6,14-dioxotetradecyl]-3,3-dimethylindol-1-ium-5-sulfonate.

Molecular Properties

Compound Name[[(2R,5R)-5-[4-amino-5-[3-[[2-[2-[3-[12-[[2-[3-(1,3-benzothiazol-2-yl)-9-ethyl-2-oxo-7,8-dihydro-6H-pyrano[3,2-g]quinolin-4-yl]benzoyl]amino]-9-oxododecanoyl]phenoxy]-1-prop-2-enoxyethoxy]acetyl]amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-(prop-2-enoxymethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,5R)-5-[4-amino-5-[3-[[2-[2-[3-[12-(6,7-dimethoxy-3-methyl-13-oxa-17-aza-3-azoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2(11),3,5,7,9,15,21-octaen-17-yl)-9-oxododecanoyl]phenoxy]-1-prop-2-enoxyethoxy]acetyl]amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-(prop-2-enoxymethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-(prop-2-enoxymethoxy)oxolan-2-yl]methoxy-[dihydroxy(trihydroxyphosphaniumyloxy)phosphaniumyl]oxy-dihydroxyphosphanium;2-[3-(3,3-dimethyl-1-phenylindol-2-ylidene)prop-1-enyl]-1-[14-[3-[2-[2-[[(E)-3-[1-[(2R,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-pent-4-enoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]amino]-2-oxoethoxy]-2-prop-2-enoxyethoxy]phenyl]-6,14-dioxotetradecyl]-3,3-dimethylindol-1-ium-5-sulfonate
PubChem CID165108058
Molecular FormulaC221H278N24O82P12S2+4
Molecular Weight5018.56 g/mol
Exact Mass5015.46
IUPAC Name[[(2R,5R)-5-[4-amino-5-[3-[[2-[2-[3-[12-[[2-[3-(1,3-benzothiazol-2-yl)-9-ethyl-2-oxo-7,8-dihydro-6H-pyrano[3,2-g]quinolin-4-yl]benzoyl]amino]-9-oxododecanoyl]phenoxy]-1-prop-2-enoxyethoxy]acetyl]amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-(prop-2-enoxymethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,5R)-5-[4-amino-5-[3-[[2-[2-[3-[12-(6,7-dimethoxy-3-methyl-13-oxa-17-aza-3-azoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2(11),3,5,7,9,15,21-octaen-17-yl)-9-oxododecanoyl]phenoxy]-1-prop-2-enoxyethoxy]acetyl]amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-(prop-2-enoxymethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-(prop-2-enoxymethoxy)oxolan-2-yl]methoxy-[dihydroxy(trihydroxyphosphaniumyloxy)phosphaniumyl]oxy-dihydroxyphosphanium;2-[3-(3,3-dimethyl-1-phenylindol-2-ylidene)prop-1-enyl]-1-[14-[3-[2-[2-[[(E)-3-[1-[(2R,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-pent-4-enoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]amino]-2-oxoethoxy]-2-prop-2-enoxyethoxy]phenyl]-6,14-dioxotetradecyl]-3,3-dimethylindol-1-ium-5-sulfonate
SMILESC=CCCCOC1C[C@H](n2cc(/C=C/CNC(=O)COC(COc3cccc(C(=O)CCCCCCCC(=O)CCCCC[N+]4=C(C=CC=C5N(c6ccccc6)c6ccccc6C5(C)C)C(C)(C)c5cc(S(=O)(=O)[O-])ccc54)c3)OCC=C)c(=O)[nH]c2=O)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O.C=CCOCOC1C[C@H](n2cc(C#CCNC(=O)COC(COc3cccc(C(=O)CCCCCCCC(=O)CCCN4CCCc5cc6c(cc54)OCc4cc5cc(OC)c(OC)cc5[n+](C)c4-6)c3)OCC=C)c3c(N)ncnc32)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O.C=CCOCOC1C[C@H](n2cc(C#CCNC(=O)COC(COc3cccc(C(=O)CCCCCCCC(=O)CCCNC(=O)c4ccccc4-c4c(-c5nc6ccccc6s5)c(=O)oc5cc6c(cc45)CCCN6CC)c3)OCC=C)c(N)nc2=O)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O.C=CCOCOC1C[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@@H]1CO[P+](O)(O)O[P+](O)(O)O[P+](O)(O)O
InChIInChI=1S/C73H92N5O23P3S.C69H80N7O23P3S.C65H80N7O22P3.C14H24N5O14P3/c1-7-9-23-44-94-63-47-68(99-64(63)49-98-103(87,88)101-104(89,90)100-102(84,85)86)77-48-53(70(82)75-71(77)83)28-26-41-74-67(81)50-97-69(95-43-8-2)51-96-56-33-24-27-52(45-56)62(80)36-19-12-10-11-17-31-55(79)32-18-14-22-42-76-60-40-39-57(105(91,92)93)46-59(60)73(5,6)65(76)37-25-38-66-72(3,4)58-34-20-21-35-61(58)78(66)54-29-15-13-16-30-54;1-4-34-90-44-94-57-39-61(96-58(57)41-95-101(86,87)99-102(88,89)98-100(83,84)85)76-40-47(65(70)74-69(76)82)21-17-31-71-60(79)42-93-62(91-35-5-2)43-92-49-25-16-20-46(36-49)55(78)29-11-9-7-8-10-23-48(77)24-18-32-72-66(80)51-27-13-12-26-50(51)63-52-37-45-22-19-33-75(6-3)54(45)38-56(52)97-68(81)64(63)67-73-53-28-14-15-30-59(53)103-67;1-6-27-85-42-90-57-35-60(92-58(57)38-91-96(79,80)94-97(81,82)93-95(76,77)78)72-36-45(62-64(66)68-41-69-65(62)72)18-14-24-67-59(75)39-89-61(86-28-7-2)40-87-49-22-13-17-44(30-49)53(74)23-12-10-8-9-11-20-48(73)21-16-26-71-25-15-19-43-31-50-54(34-52(43)71)88-37-47-29-46-32-55(83-4)56(84-5)33-51(46)70(3)63(47)50;1-2-3-28-7-29-8-4-10(19-6-16-11-12(19)17-14(15)18-13(11)20)31-9(8)5-30-35(24,25)33-36(26,27)32-34(21,22)23/h7-8,13,15-16,20-21,24-30,33-35,37-40,45-46,48,63-64,68-69H,1-2,9-12,14,17-19,22-23,31-32,36,41-44,47,49-51H2,3-6H3,(H6-,74,75,81,82,83,84,85,86,87,88,89,90,91,92,93);4-5,12-16,20,25-28,30,36-38,40,57-58,61-62H,1-2,6-11,18-19,22-24,29,31-35,39,41-44H2,3H3,(H,71,79)(H,72,80)(H,86,87)(H,88,89)(H2,70,74,82)(H2,83,84,85);6-7,13,17,22,29-34,36,41,57-58,60-61H,1-2,8-12,15-16,19-21,23-28,35,37-40,42H2,3-5H3,(H6-,66,67,68,69,75,76,77,78,79,80,81,82);2,6,8-10,21-27H,1,3-5,7H2,(H2-,15,17,18,20)/q;;;+2/p+2/b28-26+;;;/t63?,64-,68-,69?;57?,58-,61-,62?;57?,58-,60-,61?;8?,9-,10-/m1111/s1
InChIKeyWOBKQBUPLDNNQT-ZTZRMQSGSA-P
XLogP28.59
TPSA1458.87 Ų
H-Bond Donors28
H-Bond Acceptors87
Rotatable Bonds135
Heavy Atoms341
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005018.56
LogP ≤ 528.59
H-Bond Donors ≤ 528
H-Bond Acceptors ≤ 1087

Analyze [[(2R,5R)-5-[4-amino-5-[3-[[2-[2-[3-[12-[[2-[3-(1,3-benzothiazol-2-yl)-9-ethyl-2-oxo-7,8-dihydro-6H-pyrano[3,2-g]quinolin-4-yl]benzoyl]amino]-9-oxododecanoyl]phenoxy]-1-prop-2-enoxyethoxy]acetyl]amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-(prop-2-enoxymethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,5R)-5-[4-amino-5-[3-[[2-[2-[3-[12-(6,7-dimethoxy-3-methyl-13-oxa-17-aza-3-azoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2(11),3,5,7,9,15,21-octaen-17-yl)-9-oxododecanoyl]phenoxy]-1-prop-2-enoxyethoxy]acetyl]amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-(prop-2-enoxymethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-(prop-2-enoxymethoxy)oxolan-2-yl]methoxy-[dihydroxy(trihydroxyphosphaniumyloxy)phosphaniumyl]oxy-dihydroxyphosphanium;2-[3-(3,3-dimethyl-1-phenylindol-2-ylidene)prop-1-enyl]-1-[14-[3-[2-[2-[[(E)-3-[1-[(2R,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-pent-4-enoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]amino]-2-oxoethoxy]-2-prop-2-enoxyethoxy]phenyl]-6,14-dioxotetradecyl]-3,3-dimethylindol-1-ium-5-sulfonate with MolForge

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Related Compounds

[[(2R,5R)-5-[5-[(E)-3-[[2-[2-(3-hexanoylphenoxy)-1-prop-2-enoxyethoxy]acetyl]amino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3-(prop-2-enoxymethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 163978828
9-[5-[2-[[3-[2-[2-[2-[3-[4-amino-1-[(2R,5R)-4-[(1R)-1-azido-1-fluoroethoxy]-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-azidoethoxy]benzoyl]amino]ethylcarbamoyl]-2-carboxyphenyl]-3-azaniumylidene-6-methylxanthene-4,5-disulfonate;[[(2R,5R)-5-[2-amino-5-[3-[4-[[[9-[(2Z)-3,5-dimethyl-1-propyl-2-[(2E,4E)-5-(3,3,5-trimethyl-1-propylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-3-yl]-4-oxononyl]disulfanyl]methoxy]butanoylamino]prop-1-ynyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-[(1R)-1-azido-1-fluoroethoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;4-[2-[[3-[2-azido-2-[2-[2-[3-[1-[(2R,5R)-4-[(1R)-1-azido-1-fluoroethoxy]-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]ethoxy]benzoyl]amino]ethylcarbamoyl]-2-[(6Z)-2,7-dimethyl-3-propyl-6-propylidenexanthen-9-yl]benzoic acid;bis(sulfur trioxide)
CID 160554906
[[5-[4-amino-5-(3-aminoprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-prop-2-enoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;1-[6-[2-[[3-[3-[4-amino-7-[5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-prop-2-enoxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]ethylamino]-6-oxohexyl]-2-[(E,3E)-3-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate;1-[6-[2-(2-carboxyethyldisulfanyl)ethylamino]-6-oxohexyl]-2-[(E,3E)-3-(1-ethyl-3,3,5-trimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate
CID 159037679
2-[(E)-3-[1-[6-[[[3-[3-[4-amino-7-[4-(azidomethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
CID 153313151
4-[4-[5-[[3-[2-[2-[5-[[3-[2-[2-[5-[[3-[2-[2-[[(E)-3-[4-amino-1-[(2R,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-(prop-2-enoxymethoxy)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enyl]amino]-2-oxoethoxy]-2-prop-2-enoxyethoxy]benzoyl]amino]pentylamino]-2-oxoethoxy]-2-prop-2-enoxyethoxy]benzoyl]amino]pentylamino]-2-oxoethoxy]-2-prop-2-enoxyethoxy]benzoyl]amino]pentylamino]-4-oxobutoxy]-2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoate
CID 176812623
[[5-[4-amino-5-[3-[[2-[1-azido-2-[3-[9-[2-[3-(5-chloro-1,3-benzoxazol-2-yl)-7-(diethylamino)-2-oxochromen-4-yl]phenyl]-9-oxononanoyl]phenoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 160812141
[[[5-[4-amino-5-[3-[[2-[2-[1-azido-2-[3-[2-[3-[3,3-dimethyl-2-[(1E,3E,5E)-5-(1-phenyl-3H-indol-2-ylidene)penta-1,3-dienyl]-5-sulfamoylindol-1-ium-1-yl]propanoylamino]ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
CID 140726758
[[(3S,5R)-5-[4-amino-5-[3-[[2-[1-azido-2-[3-[2-(prop-1-en-2-ylamino)ethylcarbamoyl]phenoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3S)-5-[4-amino-5-[3-[[2-[2-[3-(5-oxohexanoyl)phenoxy]-1-prop-2-enoxyethoxy]acetyl]amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;tert-butyl N-[1-acetamido-8-[3-[2-[2-[3-[4-amino-7-[(4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-methoxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]-2-prop-2-enoxyethoxy]phenyl]-4,8-dioxooctan-3-yl]carbamate
CID 164986017
[[(3S)-5-[4-amino-5-[3-[[2-[1-azido-2-[3-[2-(prop-1-en-2-ylamino)ethylcarbamoyl]phenoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[5-[4-amino-5-[3-[[2-[2-[3-(5-oxohexanoyl)phenoxy]-1-prop-2-enoxyethoxy]acetyl]amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;tert-butyl N-[1-acetamido-8-[3-[2-[2-[3-[4-amino-7-[5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-methoxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]-2-prop-2-enoxyethoxy]phenyl]-4,8-dioxooctan-3-yl]carbamate
CID 164986021
[[(2R,3R,5R)-5-[4-amino-5-[3-[[2-[2-[1-azido-2-[3-[[7-[3-(1-ethyl-2,6-dimethylpyridin-1-ium-4-yl)-6,8,8-trimethyl-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl]-4-oxoheptyl]carbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 165032234
3-[13-[2-[[4-[[1-[2-[[3-[2-[2-[2-[3-[4-amino-7-[(2R,5R)-4-(azidomethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-azidoethoxy]benzoyl]amino]ethylamino]-1-oxo-6-[3-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexan-2-yl]amino]-4-oxobutyl]-methylcarbamoyl]phenyl]-20-(3-sulfopropyl)-2-oxa-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,10,13,15,20-heptaen-6-yl]propane-1-sulfonic acid
CID 89461269
tert-butyl N-[1-acetamido-8-[3-[2-[2-[3-[4-amino-7-[(4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-methoxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]-2-prop-2-enoxyethoxy]phenyl]-4,8-dioxooctan-3-yl]carbamate
CID 164986020

Frequently Asked Questions

What is the IUPAC name of [[(2R,5R)-5-[4-amino-5-[3-[[2-[2-[3-[12-[[2-[3-(1,3-benzothiazol-2-yl)-9-ethyl-2-oxo-7,8-dihydro-6H-pyrano[3,2-g]quinolin-4-yl]benzoyl]amino]-9-oxododecanoyl]phenoxy]-1-prop-2-enoxyethoxy]acetyl]amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-(prop-2-enoxymethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,5R)-5-[4-amino-5-[3-[[2-[2-[3-[12-(6,7-dimethoxy-3-methyl-13-oxa-17-aza-3-azoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2(11),3,5,7,9,15,21-octaen-17-yl)-9-oxododecanoyl]phenoxy]-1-prop-2-enoxyethoxy]acetyl]amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-(prop-2-enoxymethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-(prop-2-enoxymethoxy)oxolan-2-yl]methoxy-[dihydroxy(trihydroxyphosphaniumyloxy)phosphaniumyl]oxy-dihydroxyphosphanium;2-[3-(3,3-dimethyl-1-phenylindol-2-ylidene)prop-1-enyl]-1-[14-[3-[2-[2-[[(E)-3-[1-[(2R,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-pent-4-enoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]amino]-2-oxoethoxy]-2-prop-2-enoxyethoxy]phenyl]-6,14-dioxotetradecyl]-3,3-dimethylindol-1-ium-5-sulfonate?
The IUPAC name of [[(2R,5R)-5-[4-amino-5-[3-[[2-[2-[3-[12-[[2-[3-(1,3-benzothiazol-2-yl)-9-ethyl-2-oxo-7,8-dihydro-6H-pyrano[3,2-g]quinolin-4-yl]benzoyl]amino]-9-oxododecanoyl]phenoxy]-1-prop-2-enoxyethoxy]acetyl]amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-(prop-2-enoxymethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,5R)-5-[4-amino-5-[3-[[2-[2-[3-[12-(6,7-dimethoxy-3-methyl-13-oxa-17-aza-3-azoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2(11),3,5,7,9,15,21-octaen-17-yl)-9-oxododecanoyl]phenoxy]-1-prop-2-enoxyethoxy]acetyl]amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-(prop-2-enoxymethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-(prop-2-enoxymethoxy)oxolan-2-yl]methoxy-[dihydroxy(trihydroxyphosphaniumyloxy)phosphaniumyl]oxy-dihydroxyphosphanium;2-[3-(3,3-dimethyl-1-phenylindol-2-ylidene)prop-1-enyl]-1-[14-[3-[2-[2-[[(E)-3-[1-[(2R,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-pent-4-enoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]amino]-2-oxoethoxy]-2-prop-2-enoxyethoxy]phenyl]-6,14-dioxotetradecyl]-3,3-dimethylindol-1-ium-5-sulfonate (CID 165108058) is [[(2R,5R)-5-[4-amino-5-[3-[[2-[2-[3-[12-[[2-[3-(1,3-benzothiazol-2-yl)-9-ethyl-2-oxo-7,8-dihydro-6H-pyrano[3,2-g]quinolin-4-yl]benzoyl]amino]-9-oxododecanoyl]phenoxy]-1-prop-2-enoxyethoxy]acetyl]amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-(prop-2-enoxymethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,5R)-5-[4-amino-5-[3-[[2-[2-[3-[12-(6,7-dimethoxy-3-methyl-13-oxa-17-aza-3-azoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2(11),3,5,7,9,15,21-octaen-17-yl)-9-oxododecanoyl]phenoxy]-1-prop-2-enoxyethoxy]acetyl]amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-(prop-2-enoxymethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-(prop-2-enoxymethoxy)oxolan-2-yl]methoxy-[dihydroxy(trihydroxyphosphaniumyloxy)phosphaniumyl]oxy-dihydroxyphosphanium;2-[3-(3,3-dimethyl-1-phenylindol-2-ylidene)prop-1-enyl]-1-[14-[3-[2-[2-[[(E)-3-[1-[(2R,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-pent-4-enoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]amino]-2-oxoethoxy]-2-prop-2-enoxyethoxy]phenyl]-6,14-dioxotetradecyl]-3,3-dimethylindol-1-ium-5-sulfonate.
What is the SMILES notation for [[(2R,5R)-5-[4-amino-5-[3-[[2-[2-[3-[12-[[2-[3-(1,3-benzothiazol-2-yl)-9-ethyl-2-oxo-7,8-dihydro-6H-pyrano[3,2-g]quinolin-4-yl]benzoyl]amino]-9-oxododecanoyl]phenoxy]-1-prop-2-enoxyethoxy]acetyl]amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-(prop-2-enoxymethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,5R)-5-[4-amino-5-[3-[[2-[2-[3-[12-(6,7-dimethoxy-3-methyl-13-oxa-17-aza-3-azoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2(11),3,5,7,9,15,21-octaen-17-yl)-9-oxododecanoyl]phenoxy]-1-prop-2-enoxyethoxy]acetyl]amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-(prop-2-enoxymethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-(prop-2-enoxymethoxy)oxolan-2-yl]methoxy-[dihydroxy(trihydroxyphosphaniumyloxy)phosphaniumyl]oxy-dihydroxyphosphanium;2-[3-(3,3-dimethyl-1-phenylindol-2-ylidene)prop-1-enyl]-1-[14-[3-[2-[2-[[(E)-3-[1-[(2R,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-pent-4-enoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]amino]-2-oxoethoxy]-2-prop-2-enoxyethoxy]phenyl]-6,14-dioxotetradecyl]-3,3-dimethylindol-1-ium-5-sulfonate?
The canonical SMILES for [[(2R,5R)-5-[4-amino-5-[3-[[2-[2-[3-[12-[[2-[3-(1,3-benzothiazol-2-yl)-9-ethyl-2-oxo-7,8-dihydro-6H-pyrano[3,2-g]quinolin-4-yl]benzoyl]amino]-9-oxododecanoyl]phenoxy]-1-prop-2-enoxyethoxy]acetyl]amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-(prop-2-enoxymethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,5R)-5-[4-amino-5-[3-[[2-[2-[3-[12-(6,7-dimethoxy-3-methyl-13-oxa-17-aza-3-azoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2(11),3,5,7,9,15,21-octaen-17-yl)-9-oxododecanoyl]phenoxy]-1-prop-2-enoxyethoxy]acetyl]amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-(prop-2-enoxymethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-(prop-2-enoxymethoxy)oxolan-2-yl]methoxy-[dihydroxy(trihydroxyphosphaniumyloxy)phosphaniumyl]oxy-dihydroxyphosphanium;2-[3-(3,3-dimethyl-1-phenylindol-2-ylidene)prop-1-enyl]-1-[14-[3-[2-[2-[[(E)-3-[1-[(2R,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-pent-4-enoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]amino]-2-oxoethoxy]-2-prop-2-enoxyethoxy]phenyl]-6,14-dioxotetradecyl]-3,3-dimethylindol-1-ium-5-sulfonate is C=CCCCOC1C[C@H](n2cc(/C=C/CNC(=O)COC(COc3cccc(C(=O)CCCCCCCC(=O)CCCCC[N+]4=C(C=CC=C5N(c6ccccc6)c6ccccc6C5(C)C)C(C)(C)c5cc(S(=O)(=O)[O-])ccc54)c3)OCC=C)c(=O)[nH]c2=O)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O.C=CCOCOC1C[C@H](n2cc(C#CCNC(=O)COC(COc3cccc(C(=O)CCCCCCCC(=O)CCCN4CCCc5cc6c(cc54)OCc4cc5cc(OC)c(OC)cc5[n+](C)c4-6)c3)OCC=C)c3c(N)ncnc32)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O.C=CCOCOC1C[C@H](n2cc(C#CCNC(=O)COC(COc3cccc(C(=O)CCCCCCCC(=O)CCCNC(=O)c4ccccc4-c4c(-c5nc6ccccc6s5)c(=O)oc5cc6c(cc45)CCCN6CC)c3)OCC=C)c(N)nc2=O)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O.C=CCOCOC1C[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@@H]1CO[P+](O)(O)O[P+](O)(O)O[P+](O)(O)O.
What is the InChIKey of [[(2R,5R)-5-[4-amino-5-[3-[[2-[2-[3-[12-[[2-[3-(1,3-benzothiazol-2-yl)-9-ethyl-2-oxo-7,8-dihydro-6H-pyrano[3,2-g]quinolin-4-yl]benzoyl]amino]-9-oxododecanoyl]phenoxy]-1-prop-2-enoxyethoxy]acetyl]amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-(prop-2-enoxymethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,5R)-5-[4-amino-5-[3-[[2-[2-[3-[12-(6,7-dimethoxy-3-methyl-13-oxa-17-aza-3-azoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2(11),3,5,7,9,15,21-octaen-17-yl)-9-oxododecanoyl]phenoxy]-1-prop-2-enoxyethoxy]acetyl]amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-(prop-2-enoxymethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-(prop-2-enoxymethoxy)oxolan-2-yl]methoxy-[dihydroxy(trihydroxyphosphaniumyloxy)phosphaniumyl]oxy-dihydroxyphosphanium;2-[3-(3,3-dimethyl-1-phenylindol-2-ylidene)prop-1-enyl]-1-[14-[3-[2-[2-[[(E)-3-[1-[(2R,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-pent-4-enoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]amino]-2-oxoethoxy]-2-prop-2-enoxyethoxy]phenyl]-6,14-dioxotetradecyl]-3,3-dimethylindol-1-ium-5-sulfonate?
The InChIKey is WOBKQBUPLDNNQT-ZTZRMQSGSA-P. The full InChI is InChI=1S/C73H92N5O23P3S.C69H80N7O23P3S.C65H80N7O22P3.C14H24N5O14P3/c1-7-9-23-44-94-63-47-68(99-64(63)49-98-103(87,88)101-104(89,90)100-102(84,85)86)77-48-53(70(82)75-71(77)83)28-26-41-74-67(81)50-97-69(95-43-8-2)51-96-56-33-24-27-52(45-56)62(80)36-19-12-10-11-17-31-55(79)32-18-14-22-42-76-60-40-39-57(105(91,92)93)46-59(60)73(5,6)65(76)37-25-38-66-72(3,4)58-34-20-21-35-61(58)78(66)54-29-15-13-16-30-54;1-4-34-90-44-94-57-39-61(96-58(57)41-95-101(86,87)99-102(88,89)98-100(83,84)85)76-40-47(65(70)74-69(76)82)21-17-31-71-60(79)42-93-62(91-35-5-2)43-92-49-25-16-20-46(36-49)55(78)29-11-9-7-8-10-23-48(77)24-18-32-72-66(80)51-27-13-12-26-50(51)63-52-37-45-22-19-33-75(6-3)54(45)38-56(52)97-68(81)64(63)67-73-53-28-14-15-30-59(53)103-67;1-6-27-85-42-90-57-35-60(92-58(57)38-91-96(79,80)94-97(81,82)93-95(76,77)78)72-36-45(62-64(66)68-41-69-65(62)72)18-14-24-67-59(75)39-89-61(86-28-7-2)40-87-49-22-13-17-44(30-49)53(74)23-12-10-8-9-11-20-48(73)21-16-26-71-25-15-19-43-31-50-54(34-52(43)71)88-37-47-29-46-32-55(83-4)56(84-5)33-51(46)70(3)63(47)50;1-2-3-28-7-29-8-4-10(19-6-16-11-12(19)17-14(15)18-13(11)20)31-9(8)5-30-35(24,25)33-36(26,27)32-34(21,22)23/h7-8,13,15-16,20-21,24-30,33-35,37-40,45-46,48,63-64,68-69H,1-2,9-12,14,17-19,22-23,31-32,36,41-44,47,49-51H2,3-6H3,(H6-,74,75,81,82,83,84,85,86,87,88,89,90,91,92,93);4-5,12-16,20,25-28,30,36-38,40,57-58,61-62H,1-2,6-11,18-19,22-24,29,31-35,39,41-44H2,3H3,(H,71,79)(H,72,80)(H,86,87)(H,88,89)(H2,70,74,82)(H2,83,84,85);6-7,13,17,22,29-34,36,41,57-58,60-61H,1-2,8-12,15-16,19-21,23-28,35,37-40,42H2,3-5H3,(H6-,66,67,68,69,75,76,77,78,79,80,81,82);2,6,8-10,21-27H,1,3-5,7H2,(H2-,15,17,18,20)/q;;;+2/p+2/b28-26+;;;/t63?,64-,68-,69?;57?,58-,61-,62?;57?,58-,60-,61?;8?,9-,10-/m1111/s1.
What are the key properties of [[(2R,5R)-5-[4-amino-5-[3-[[2-[2-[3-[12-[[2-[3-(1,3-benzothiazol-2-yl)-9-ethyl-2-oxo-7,8-dihydro-6H-pyrano[3,2-g]quinolin-4-yl]benzoyl]amino]-9-oxododecanoyl]phenoxy]-1-prop-2-enoxyethoxy]acetyl]amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-(prop-2-enoxymethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,5R)-5-[4-amino-5-[3-[[2-[2-[3-[12-(6,7-dimethoxy-3-methyl-13-oxa-17-aza-3-azoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2(11),3,5,7,9,15,21-octaen-17-yl)-9-oxododecanoyl]phenoxy]-1-prop-2-enoxyethoxy]acetyl]amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-(prop-2-enoxymethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-(prop-2-enoxymethoxy)oxolan-2-yl]methoxy-[dihydroxy(trihydroxyphosphaniumyloxy)phosphaniumyl]oxy-dihydroxyphosphanium;2-[3-(3,3-dimethyl-1-phenylindol-2-ylidene)prop-1-enyl]-1-[14-[3-[2-[2-[[(E)-3-[1-[(2R,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-pent-4-enoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]amino]-2-oxoethoxy]-2-prop-2-enoxyethoxy]phenyl]-6,14-dioxotetradecyl]-3,3-dimethylindol-1-ium-5-sulfonate?
[[(2R,5R)-5-[4-amino-5-[3-[[2-[2-[3-[12-[[2-[3-(1,3-benzothiazol-2-yl)-9-ethyl-2-oxo-7,8-dihydro-6H-pyrano[3,2-g]quinolin-4-yl]benzoyl]amino]-9-oxododecanoyl]phenoxy]-1-prop-2-enoxyethoxy]acetyl]amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-(prop-2-enoxymethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,5R)-5-[4-amino-5-[3-[[2-[2-[3-[12-(6,7-dimethoxy-3-methyl-13-oxa-17-aza-3-azoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2(11),3,5,7,9,15,21-octaen-17-yl)-9-oxododecanoyl]phenoxy]-1-prop-2-enoxyethoxy]acetyl]amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-(prop-2-enoxymethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-(prop-2-enoxymethoxy)oxolan-2-yl]methoxy-[dihydroxy(trihydroxyphosphaniumyloxy)phosphaniumyl]oxy-dihydroxyphosphanium;2-[3-(3,3-dimethyl-1-phenylindol-2-ylidene)prop-1-enyl]-1-[14-[3-[2-[2-[[(E)-3-[1-[(2R,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-pent-4-enoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]amino]-2-oxoethoxy]-2-prop-2-enoxyethoxy]phenyl]-6,14-dioxotetradecyl]-3,3-dimethylindol-1-ium-5-sulfonate has a molecular weight of 5018.56 g/mol, XLogP of 28.59, 135 rotatable bonds, 28 hydrogen bond donors, and 87 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,5R)-5-[4-amino-5-[3-[[2-[2-[3-[12-[[2-[3-(1,3-benzothiazol-2-yl)-9-ethyl-2-oxo-7,8-dihydro-6H-pyrano[3,2-g]quinolin-4-yl]benzoyl]amino]-9-oxododecanoyl]phenoxy]-1-prop-2-enoxyethoxy]acetyl]amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-(prop-2-enoxymethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,5R)-5-[4-amino-5-[3-[[2-[2-[3-[12-(6,7-dimethoxy-3-methyl-13-oxa-17-aza-3-azoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2(11),3,5,7,9,15,21-octaen-17-yl)-9-oxododecanoyl]phenoxy]-1-prop-2-enoxyethoxy]acetyl]amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-(prop-2-enoxymethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-(prop-2-enoxymethoxy)oxolan-2-yl]methoxy-[dihydroxy(trihydroxyphosphaniumyloxy)phosphaniumyl]oxy-dihydroxyphosphanium;2-[3-(3,3-dimethyl-1-phenylindol-2-ylidene)prop-1-enyl]-1-[14-[3-[2-[2-[[(E)-3-[1-[(2R,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-pent-4-enoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]amino]-2-oxoethoxy]-2-prop-2-enoxyethoxy]phenyl]-6,14-dioxotetradecyl]-3,3-dimethylindol-1-ium-5-sulfonate is sourced from PubChem (CID 165108058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).