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)

C171H202F3N34O73P9S6 — CID 160554906

IUPAC9-[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)
SMILESCC/C=c1/cc2c(cc1C)=C(c1cc(C(=O)NCCNC(=O)c3cccc(OCC(N=[N+]=[N-])OCCOCC(=O)NCC#Cc4cn([C@H]5CC(O[C@](C)(F)N=[N+]=[N-])[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O5)c(=O)[nH]c4=O)c3)ccc1C(=O)O)c1cc(C)c(CCC)cc1O2.CCCN1/C(=C\C=C\C=C\C2=[N+](CCC)c3ccc(C)cc3C2(C)C)C(C)(CCCCCC(=O)CCCSSCOCCCC(=O)NCC#Cc2cn([C@H]3CC(O[C@](C)(F)N=[N+]=[N-])[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O3)c3nc(N)[nH]c(=O)c23)c2cc(C)ccc21.Cc1ccc2c(-c3cc(C(=O)NCCNC(=O)c4cccc(OCC(N=[N+]=[N-])OCCOCC(=O)NCC#Cc5cn([C@H]6CC(O[C@](C)(F)N=[N+]=[N-])[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O6)c(=O)nc5N)c4)ccc3C(=O)O)c3ccc(=[NH2+])c(S(=O)(=O)[O-])c-3oc2c1S(=O)(=O)[O-].O=S(=O)=O.O=S(=O)=O
InChIInChI=1S/C62H84FN10O16P3S2.C58H65FN11O23P3.C51H53FN13O28P3S2.2O3S/c1-9-32-71-48-28-26-42(3)36-46(48)60(5,6)52(71)23-14-11-15-24-53-61(7,47-37-43(4)27-29-49(47)72(53)33-10-2)30-16-12-13-21-45(74)22-19-35-93-94-41-84-34-18-25-54(75)66-31-17-20-44-39-73(57-56(44)58(76)68-59(64)67-57)55-38-50(87-62(8,63)69-70-65)51(86-55)40-85-91(80,81)89-92(82,83)88-90(77,78)79;1-6-10-35-26-45-43(22-33(35)3)52(44-23-34(4)36(11-7-2)27-46(44)89-45)42-25-38(15-16-41(42)56(75)76)54(73)64-19-18-63-53(72)37-12-8-14-40(24-37)87-32-50(66-68-60)86-21-20-85-31-49(71)62-17-9-13-39-29-70(57(77)65-55(39)74)51-28-47(91-58(5,59)67-69-61)48(90-51)30-88-95(81,82)93-96(83,84)92-94(78,79)80;1-26-8-10-32-41(33-12-13-35(53)45(98(82,83)84)43(33)90-42(32)44(26)97(79,80)81)34-20-28(9-11-31(34)49(69)70)48(68)59-16-15-58-47(67)27-5-3-7-30(19-27)87-25-39(61-63-55)86-18-17-85-24-38(66)57-14-4-6-29-22-65(50(71)60-46(29)54)40-21-36(91-51(2,52)62-64-56)37(89-40)23-88-95(75,76)93-96(77,78)92-94(72,73)74;2*1-4(2)3/h11,14-15,23-24,26-29,36-37,39,50-51,55H,9-10,12-13,16,18-19,21-22,25,30-35,38,40-41H2,1-8H3,(H7-,64,66,67,68,75,76,77,78,79,80,81,82,83);8,10,12,14-16,22-27,29,47-48,50-51H,6-7,11,17-21,28,30-32H2,1-5H3,(H,62,71)(H,63,72)(H,64,73)(H,75,76)(H,81,82)(H,83,84)(H,65,74,77)(H2,78,79,80);3,5,7-13,19-20,22,36-37,39-40,53H,14-18,21,23-25H2,1-2H3,(H,57,66)(H,58,67)(H,59,68)(H,69,70)(H,75,76)(H,77,78)(H2,54,60,71)(H2,72,73,74)(H,79,80,81)(H,82,83,84);;/b;35-10-;;;/t50?,51-,55-,61?,62-;47?,48-,50?,51-,58-;36?,37-,39?,40-,51-;;/m111../s1
InChIKeyQYNYJRQBLDWBOA-KLFVSKDGSA-N
MW4429.82 g/mol
LogP17.32
Rot. Bonds99

About 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)

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) (PubChem CID 160554906) has the molecular formula C171H202F3N34O73P9S6 and a molecular weight of 4429.82 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound Name9-[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)
PubChem CID160554906
Molecular FormulaC171H202F3N34O73P9S6
Molecular Weight4429.82 g/mol
Exact Mass4426.91
IUPAC Name9-[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)
SMILESCC/C=c1/cc2c(cc1C)=C(c1cc(C(=O)NCCNC(=O)c3cccc(OCC(N=[N+]=[N-])OCCOCC(=O)NCC#Cc4cn([C@H]5CC(O[C@](C)(F)N=[N+]=[N-])[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O5)c(=O)[nH]c4=O)c3)ccc1C(=O)O)c1cc(C)c(CCC)cc1O2.CCCN1/C(=C\C=C\C=C\C2=[N+](CCC)c3ccc(C)cc3C2(C)C)C(C)(CCCCCC(=O)CCCSSCOCCCC(=O)NCC#Cc2cn([C@H]3CC(O[C@](C)(F)N=[N+]=[N-])[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O3)c3nc(N)[nH]c(=O)c23)c2cc(C)ccc21.Cc1ccc2c(-c3cc(C(=O)NCCNC(=O)c4cccc(OCC(N=[N+]=[N-])OCCOCC(=O)NCC#Cc5cn([C@H]6CC(O[C@](C)(F)N=[N+]=[N-])[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O6)c(=O)nc5N)c4)ccc3C(=O)O)c3ccc(=[NH2+])c(S(=O)(=O)[O-])c-3oc2c1S(=O)(=O)[O-].O=S(=O)=O.O=S(=O)=O
InChIInChI=1S/C62H84FN10O16P3S2.C58H65FN11O23P3.C51H53FN13O28P3S2.2O3S/c1-9-32-71-48-28-26-42(3)36-46(48)60(5,6)52(71)23-14-11-15-24-53-61(7,47-37-43(4)27-29-49(47)72(53)33-10-2)30-16-12-13-21-45(74)22-19-35-93-94-41-84-34-18-25-54(75)66-31-17-20-44-39-73(57-56(44)58(76)68-59(64)67-57)55-38-50(87-62(8,63)69-70-65)51(86-55)40-85-91(80,81)89-92(82,83)88-90(77,78)79;1-6-10-35-26-45-43(22-33(35)3)52(44-23-34(4)36(11-7-2)27-46(44)89-45)42-25-38(15-16-41(42)56(75)76)54(73)64-19-18-63-53(72)37-12-8-14-40(24-37)87-32-50(66-68-60)86-21-20-85-31-49(71)62-17-9-13-39-29-70(57(77)65-55(39)74)51-28-47(91-58(5,59)67-69-61)48(90-51)30-88-95(81,82)93-96(83,84)92-94(78,79)80;1-26-8-10-32-41(33-12-13-35(53)45(98(82,83)84)43(33)90-42(32)44(26)97(79,80)81)34-20-28(9-11-31(34)49(69)70)48(68)59-16-15-58-47(67)27-5-3-7-30(19-27)87-25-39(61-63-55)86-18-17-85-24-38(66)57-14-4-6-29-22-65(50(71)60-46(29)54)40-21-36(91-51(2,52)62-64-56)37(89-40)23-88-95(75,76)93-96(77,78)92-94(72,73)74;2*1-4(2)3/h11,14-15,23-24,26-29,36-37,39,50-51,55H,9-10,12-13,16,18-19,21-22,25,30-35,38,40-41H2,1-8H3,(H7-,64,66,67,68,75,76,77,78,79,80,81,82,83);8,10,12,14-16,22-27,29,47-48,50-51H,6-7,11,17-21,28,30-32H2,1-5H3,(H,62,71)(H,63,72)(H,64,73)(H,75,76)(H,81,82)(H,83,84)(H,65,74,77)(H2,78,79,80);3,5,7-13,19-20,22,36-37,39-40,53H,14-18,21,23-25H2,1-2H3,(H,57,66)(H,58,67)(H,59,68)(H,69,70)(H,75,76)(H,77,78)(H2,54,60,71)(H2,72,73,74)(H,79,80,81)(H,82,83,84);;/b;35-10-;;;/t50?,51-,55-,61?,62-;47?,48-,50?,51-,58-;36?,37-,39?,40-,51-;;/m111../s1
InChIKeyQYNYJRQBLDWBOA-KLFVSKDGSA-N
XLogP17.32
TPSA1602.12 Ų
H-Bond Donors26
H-Bond Acceptors74
Rotatable Bonds99
Heavy Atoms296
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004429.82
LogP ≤ 517.32
H-Bond Donors ≤ 526
H-Bond Acceptors ≤ 1074

Analyze 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) with MolForge

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

Launch Full Analysis

Related Compounds

4-[4-[[3-[2-azido-2-[2-[2-[3-[1-[(2R,5R)-4-(azidomethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]ethoxy]benzoyl]amino]butanoyl]-2-[(6Z)-2,7-dimethyl-3-propyl-6-propylidenexanthen-9-yl]benzoic acid
CID 58108342
(2Z)-3-[4-[2-[[3-[2-[2-[2-[3-[2-amino-7-[(2R,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-[(1R)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-(tert-butyldisulfanyl)ethoxy]benzoyl]amino]ethylamino]-4-oxobutyl]-1-butyl-2-[(2E,4E)-5-(1-butyl-3,3,5-trimethyl-2H-indol-2-yl)penta-2,4-dienylidene]-3-methylindole-5-sulfonic acid
CID 167573459
4-[4-[[3-[2-azido-2-[2-[2-[3-[1-[(2R,5S)-5-[[hydroxy-[hydroxy-[hydroxy(methyl)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]ethoxy]benzoyl]amino]butanoyl]-2-[(6Z)-2,7-dimethyl-3-propyl-6-propylidene-10H-anthracen-9-yl]benzoic acid
CID 159474314
2-[(1E,3E,5Z)-5-[1-[6-[2-[[5-[3-[2-amino-7-[(2R,5R)-4-[2-(1-azidoethyl)benzoyl]oxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-5-oxopentoxy]methyldisulfanyl]ethylamino]-6-oxohexyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-1,3,3-trimethylindol-1-ium-5-sulfonic acid
CID 170937014
[[(2R,5R)-5-[2-amino-5-[3-[[2-[2-[1-azido-2-[3-(butylcarbamoyl)phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 159651471
[[5-[2-amino-5-[3-[[2-[2-[1-azido-2-[3-[2-(3-hydroxypropanoylamino)ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 136620414
[[[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
3-amino-9-[3-[2-[2-[6-[[3-[2-[2-[2-[3-[2-amino-7-[4-(azidomethoxy)-5-[[hydroxy-[[hydroxy(methoxy)phosphoryl]oxy-methoxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-azidoethoxy]benzoyl]amino]-3-oxohexoxy]ethoxy]ethylcarbamoyl]phenyl]-6-imino-5-methylxanthene-4-sulfonic acid;3-amino-9-[3-[2-[2-[3-[[4-[3-[2-azido-2-[2-(carboxymethoxy)ethoxy]ethoxy]phenyl]-4-oxobutyl]amino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]phenyl]-6-imino-5-methylxanthene-4-sulfonate;bis(carbon dioxide);methane
CID 176532497
(2Z)-2-[(2E,4E)-5-[1-[6-[2-[2-[2-[[3-[5-[3-[2-amino-7-[(2R,4S,5R)-4-(azidomethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylcarbamoylamino]pentoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
CID 137218487
[[(2R,3S,5R)-5-[2-amino-5-[11-[(tert-butyldisulfanyl)methoxy]-5-oxoundec-1-ynyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-(methylsulfinothioylmethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;ethyl N-[2-[2-[2-[6-[2-[(1E,3E,5Z)-5-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3,5-trimethylindol-1-ium-1-yl]hexanoylamino]ethoxy]ethoxy]ethyl]carbamate;sulfur dioxide
CID 158882415
4-[2-[[3-[2-[2-[2-[3-[4-amino-7-[(2R,5R)-4-(azidomethoxy)-5-[[hydroxy-[hydroxy-[hydroxy(methyl)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-azidoethoxy]benzoyl]amino]ethylcarbamoyl]-2-(5-butyl-3-oxa-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4,6,11,13,16-heptaen-14-yl)benzoic acid
CID 174151336
[3-[[9-[2-amino-7-[(2R,4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-(methylsulfinothioylmethoxy)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]-5-oxonon-8-ynoxy]methyldisulfanyl]-3-methylbutyl] N-[2-[2-[2-[6-[2-[(1E,3E,5Z)-5-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3,5-trimethylindol-1-ium-1-yl]hexanoylamino]ethoxy]ethoxy]ethyl]carbamate
CID 158434211

Frequently Asked Questions

What is the IUPAC name of 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)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) is CC/C=c1/cc2c(cc1C)=C(c1cc(C(=O)NCCNC(=O)c3cccc(OCC(N=[N+]=[N-])OCCOCC(=O)NCC#Cc4cn([C@H]5CC(O[C@](C)(F)N=[N+]=[N-])[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O5)c(=O)[nH]c4=O)c3)ccc1C(=O)O)c1cc(C)c(CCC)cc1O2.CCCN1/C(=C\C=C\C=C\C2=[N+](CCC)c3ccc(C)cc3C2(C)C)C(C)(CCCCCC(=O)CCCSSCOCCCC(=O)NCC#Cc2cn([C@H]3CC(O[C@](C)(F)N=[N+]=[N-])[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O3)c3nc(N)[nH]c(=O)c23)c2cc(C)ccc21.Cc1ccc2c(-c3cc(C(=O)NCCNC(=O)c4cccc(OCC(N=[N+]=[N-])OCCOCC(=O)NCC#Cc5cn([C@H]6CC(O[C@](C)(F)N=[N+]=[N-])[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O6)c(=O)nc5N)c4)ccc3C(=O)O)c3ccc(=[NH2+])c(S(=O)(=O)[O-])c-3oc2c1S(=O)(=O)[O-].O=S(=O)=O.O=S(=O)=O.
What is the InChIKey of 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)?
The InChIKey is QYNYJRQBLDWBOA-KLFVSKDGSA-N. The full InChI is InChI=1S/C62H84FN10O16P3S2.C58H65FN11O23P3.C51H53FN13O28P3S2.2O3S/c1-9-32-71-48-28-26-42(3)36-46(48)60(5,6)52(71)23-14-11-15-24-53-61(7,47-37-43(4)27-29-49(47)72(53)33-10-2)30-16-12-13-21-45(74)22-19-35-93-94-41-84-34-18-25-54(75)66-31-17-20-44-39-73(57-56(44)58(76)68-59(64)67-57)55-38-50(87-62(8,63)69-70-65)51(86-55)40-85-91(80,81)89-92(82,83)88-90(77,78)79;1-6-10-35-26-45-43(22-33(35)3)52(44-23-34(4)36(11-7-2)27-46(44)89-45)42-25-38(15-16-41(42)56(75)76)54(73)64-19-18-63-53(72)37-12-8-14-40(24-37)87-32-50(66-68-60)86-21-20-85-31-49(71)62-17-9-13-39-29-70(57(77)65-55(39)74)51-28-47(91-58(5,59)67-69-61)48(90-51)30-88-95(81,82)93-96(83,84)92-94(78,79)80;1-26-8-10-32-41(33-12-13-35(53)45(98(82,83)84)43(33)90-42(32)44(26)97(79,80)81)34-20-28(9-11-31(34)49(69)70)48(68)59-16-15-58-47(67)27-5-3-7-30(19-27)87-25-39(61-63-55)86-18-17-85-24-38(66)57-14-4-6-29-22-65(50(71)60-46(29)54)40-21-36(91-51(2,52)62-64-56)37(89-40)23-88-95(75,76)93-96(77,78)92-94(72,73)74;2*1-4(2)3/h11,14-15,23-24,26-29,36-37,39,50-51,55H,9-10,12-13,16,18-19,21-22,25,30-35,38,40-41H2,1-8H3,(H7-,64,66,67,68,75,76,77,78,79,80,81,82,83);8,10,12,14-16,22-27,29,47-48,50-51H,6-7,11,17-21,28,30-32H2,1-5H3,(H,62,71)(H,63,72)(H,64,73)(H,75,76)(H,81,82)(H,83,84)(H,65,74,77)(H2,78,79,80);3,5,7-13,19-20,22,36-37,39-40,53H,14-18,21,23-25H2,1-2H3,(H,57,66)(H,58,67)(H,59,68)(H,69,70)(H,75,76)(H,77,78)(H2,54,60,71)(H2,72,73,74)(H,79,80,81)(H,82,83,84);;/b;35-10-;;;/t50?,51-,55-,61?,62-;47?,48-,50?,51-,58-;36?,37-,39?,40-,51-;;/m111../s1.
What are the key properties of 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)?
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) has a molecular weight of 4429.82 g/mol, XLogP of 17.32, 99 rotatable bonds, 26 hydrogen bond donors, and 74 hydrogen bond acceptors.
Where does this data come from?
All data for 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) is sourced from PubChem (CID 160554906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).