[9-[5-[4-[2-(2-acetamidoethoxy)ethoxy]butanoyl]-2-carboxyphenyl]-6-amino-4,5-disulfoxanthen-3-ylidene]-methylazanium;[9-[5-[4-[2-(2-acetamidoethoxy)ethoxy]butanoyl]-2-carboxyphenyl]-2,7-dimethyl-6-propylxanthen-3-ylidene]-ethylazanium;4-[[(4-methoxy-2-methylbutan-2-yl)disulfanyl]methoxy]butyl 5-[4-amino-1-[(2R,4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-[(methyldisulfanyl)methoxy]oxolan-2-yl]-2-oxopyrimidin-5-yl]pent-4-ynoate;4-[[(4-methoxy-2-methylbutan-2-yl)disulfanyl]methoxy]butyl 5-[4-amino-7-[(2R,4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-[(methyldisulfanyl)methoxy]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-ynoate;4-[[(4-methoxy-2-methylbutan-2-yl)disulfanyl]methoxy]butyl 5-[1-[(2R,4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-[(methyldisulfanyl)methoxy]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]pent-4-ynoate

C151H217N14O71P9S14+2 — CID 161403226

About [9-[5-[4-[2-(2-acetamidoethoxy)ethoxy]butanoyl]-2-carboxyphenyl]-6-amino-4,5-disulfoxanthen-3-ylidene]-methylazanium;[9-[5-[4-[2-(2-acetamidoethoxy)ethoxy]butanoyl]-2-carboxyphenyl]-2,7-dimethyl-6-propylxanthen-3-ylidene]-ethylazanium;4-[[(4-methoxy-2-methylbutan-2-yl)disulfanyl]methoxy]butyl 5-[4-amino-1-[(2R,4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-[(methyldisulfanyl)methoxy]oxolan-2-yl]-2-oxopyrimidin-5-yl]pent-4-ynoate;4-[[(4-methoxy-2-methylbutan-2-yl)disulfanyl]methoxy]butyl 5-[4-amino-7-[(2R,4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-[(methyldisulfanyl)methoxy]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-ynoate;4-[[(4-methoxy-2-methylbutan-2-yl)disulfanyl]methoxy]butyl 5-[1-[(2R,4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-[(methyldisulfanyl)methoxy]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]pent-4-ynoate

[9-[5-[4-[2-(2-acetamidoethoxy)ethoxy]butanoyl]-2-carboxyphenyl]-6-amino-4,5-disulfoxanthen-3-ylidene]-methylazanium;[9-[5-[4-[2-(2-acetamidoethoxy)ethoxy]butanoyl]-2-carboxyphenyl]-2,7-dimethyl-6-propylxanthen-3-ylidene]-ethylazanium;4-[[(4-methoxy-2-methylbutan-2-yl)disulfanyl]methoxy]butyl 5-[4-amino-1-[(2R,4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-[(methyldisulfanyl)methoxy]oxolan-2-yl]-2-oxopyrimidin-5-yl]pent-4-ynoate;4-[[(4-methoxy-2-methylbutan-2-yl)disulfanyl]methoxy]butyl 5-[4-amino-7-[(2R,4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-[(methyldisulfanyl)methoxy]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-ynoate;4-[[(4-methoxy-2-methylbutan-2-yl)disulfanyl]methoxy]butyl 5-[1-[(2R,4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-[(methyldisulfanyl)methoxy]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]pent-4-ynoate (PubChem CID 161403226) has the molecular formula C151H217N14O71P9S14+2 and a molecular weight of 4092.13 g/mol. Its IUPAC name is [9-[5-[4-[2-(2-acetamidoethoxy)ethoxy]butanoyl]-2-carboxyphenyl]-6-amino-4,5-disulfoxanthen-3-ylidene]-methylazanium;[9-[5-[4-[2-(2-acetamidoethoxy)ethoxy]butanoyl]-2-carboxyphenyl]-2,7-dimethyl-6-propylxanthen-3-ylidene]-ethylazanium;4-[[(4-methoxy-2-methylbutan-2-yl)disulfanyl]methoxy]butyl 5-[4-amino-1-[(2R,4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-[(methyldisulfanyl)methoxy]oxolan-2-yl]-2-oxopyrimidin-5-yl]pent-4-ynoate;4-[[(4-methoxy-2-methylbutan-2-yl)disulfanyl]methoxy]butyl 5-[4-amino-7-[(2R,4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-[(methyldisulfanyl)methoxy]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-ynoate;4-[[(4-methoxy-2-methylbutan-2-yl)disulfanyl]methoxy]butyl 5-[1-[(2R,4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-[(methyldisulfanyl)methoxy]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]pent-4-ynoate.

Molecular Properties

• Compound Name: [9-[5-[4-[2-(2-acetamidoethoxy)ethoxy]butanoyl]-2-carboxyphenyl]-6-amino-4,5-disulfoxanthen-3-ylidene]-methylazanium;[9-[5-[4-[2-(2-acetamidoethoxy)ethoxy]butanoyl]-2-carboxyphenyl]-2,7-dimethyl-6-propylxanthen-3-ylidene]-ethylazanium;4-[[(4-methoxy-2-methylbutan-2-yl)disulfanyl]methoxy]butyl 5-[4-amino-1-[(2R,4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-[(methyldisulfanyl)methoxy]oxolan-2-yl]-2-oxopyrimidin-5-yl]pent-4-ynoate;4-[[(4-methoxy-2-methylbutan-2-yl)disulfanyl]methoxy]butyl 5-[4-amino-7-[(2R,4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-[(methyldisulfanyl)methoxy]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-ynoate;4-[[(4-methoxy-2-methylbutan-2-yl)disulfanyl]methoxy]butyl 5-[1-[(2R,4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-[(methyldisulfanyl)methoxy]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]pent-4-ynoate
• PubChem CID: 161403226
• Molecular Formula: C151H217N14O71P9S14+2
• Molecular Weight: 4092.13 g/mol
• Exact Mass: 4088.75
• IUPAC Name: [9-[5-[4-[2-(2-acetamidoethoxy)ethoxy]butanoyl]-2-carboxyphenyl]-6-amino-4,5-disulfoxanthen-3-ylidene]-methylazanium;[9-[5-[4-[2-(2-acetamidoethoxy)ethoxy]butanoyl]-2-carboxyphenyl]-2,7-dimethyl-6-propylxanthen-3-ylidene]-ethylazanium;4-[[(4-methoxy-2-methylbutan-2-yl)disulfanyl]methoxy]butyl 5-[4-amino-1-[(2R,4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-[(methyldisulfanyl)methoxy]oxolan-2-yl]-2-oxopyrimidin-5-yl]pent-4-ynoate;4-[[(4-methoxy-2-methylbutan-2-yl)disulfanyl]methoxy]butyl 5-[4-amino-7-[(2R,4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-[(methyldisulfanyl)methoxy]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-ynoate;4-[[(4-methoxy-2-methylbutan-2-yl)disulfanyl]methoxy]butyl 5-[1-[(2R,4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-[(methyldisulfanyl)methoxy]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]pent-4-ynoate
• SMILES: C/[NH+]=c1\ccc2c(-c3cc(C(=O)CCCOCCOCCNC(C)=O)ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)O)c3oc-2c1S(=O)(=O)O.CCCc1cc2oc3c/c(=[NH+]\CC)c(C)cc-3c(-c3cc(C(=O)CCCOCCOCCNC(C)=O)ccc3C(=O)O)c2cc1C.COCCC(C)(C)SSCOCCCCOC(=O)CCC#Cc1cn([C@H]2C[C@H](OCSSC)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O.COCCC(C)(C)SSCOCCCCOC(=O)CCC#Cc1cn([C@H]2C[C@H](OCSSC)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)nc1N.COCCC(C)(C)SSCOCCCCOC(=O)CCC#Cc1cn([C@H]2C[C@H](OCSSC)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c2ncnc(N)c12
• InChI: InChI=1S/C37H44N2O7.C31H33N3O13S2.C29H47N4O16P3S4.C27H46N3O17P3S4.C27H45N2O18P3S4/c1-6-9-26-21-34-30(18-23(26)3)36(31-19-24(4)32(38-7-2)22-35(31)46-34)29-20-27(11-12-28(29)37(42)43)33(41)10-8-14-44-16-17-45-15-13-39-25(5)40;1-17(35)34-11-13-46-15-14-45-12-3-4-25(36)18-5-6-19(31(37)38)22(16-18)26-20-7-9-23(32)29(48(39,40)41)27(20)47-28-21(26)8-10-24(33-2)30(28)49(42,43)44;1-29(2,11-14-42-3)56-55-19-43-12-7-8-13-44-25(34)10-6-5-9-21-16-33(28-26(21)27(30)31-18-32-28)24-15-22(45-20-54-53-4)23(47-24)17-46-51(38,39)49-52(40,41)48-50(35,36)37;1-27(2,11-14-40-3)54-53-18-41-12-7-8-13-42-24(31)10-6-5-9-20-16-30(26(32)29-25(20)28)23-15-21(43-19-52-51-4)22(45-23)17-44-49(36,37)47-50(38,39)46-48(33,34)35;1-27(2,11-14-40-3)54-53-18-41-12-7-8-13-42-24(30)10-6-5-9-20-16-29(26(32)28-25(20)31)23-15-21(43-19-52-51-4)22(45-23)17-44-49(36,37)47-50(38,39)46-48(33,34)35/h11-12,18-22H,6-10,13-17H2,1-5H3,(H,39,40)(H,42,43);5-10,16H,3-4,11-15,32H2,1-2H3,(H,34,35)(H,37,38)(H,39,40,41)(H,42,43,44);16,18,22-24H,6-8,10-15,17,19-20H2,1-4H3,(H,38,39)(H,40,41)(H2,30,31,32)(H2,35,36,37);16,21-23H,6-8,10-15,17-19H2,1-4H3,(H,36,37)(H,38,39)(H2,28,29,32)(H2,33,34,35);16,21-23H,6-8,10-15,17-19H2,1-4H3,(H,36,37)(H,38,39)(H,28,31,32)(H2,33,34,35)/p+2/b38-32+;33-24+;;;/t;;22-,23+,24+;2*21-,22+,23+/m..000/s1
• InChIKey: VUMRSIJKWXMBKA-YDDNRNCZSA-P
• XLogP: 19.53
• TPSA: 1234.46 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 76
• Rotatable Bonds: 109
• Heavy Atoms: 259
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	4092.13
LogP ≤ 5	19.53
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	76

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [9-[5-[4-[2-(2-acetamidoethoxy)ethoxy]butanoyl]-2-carboxyphenyl]-6-amino-4,5-disulfoxanthen-3-ylidene]-methylazanium;[9-[5-[4-[2-(2-acetamidoethoxy)ethoxy]butanoyl]-2-carboxyphenyl]-2,7-dimethyl-6-propylxanthen-3-ylidene]-ethylazanium;4-[[(4-methoxy-2-methylbutan-2-yl)disulfanyl]methoxy]butyl 5-[4-amino-1-[(2R,4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-[(methyldisulfanyl)methoxy]oxolan-2-yl]-2-oxopyrimidin-5-yl]pent-4-ynoate;4-[[(4-methoxy-2-methylbutan-2-yl)disulfanyl]methoxy]butyl 5-[4-amino-7-[(2R,4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-[(methyldisulfanyl)methoxy]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-ynoate;4-[[(4-methoxy-2-methylbutan-2-yl)disulfanyl]methoxy]butyl 5-[1-[(2R,4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-[(methyldisulfanyl)methoxy]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]pent-4-ynoate?

The IUPAC name of [9-[5-[4-[2-(2-acetamidoethoxy)ethoxy]butanoyl]-2-carboxyphenyl]-6-amino-4,5-disulfoxanthen-3-ylidene]-methylazanium;[9-[5-[4-[2-(2-acetamidoethoxy)ethoxy]butanoyl]-2-carboxyphenyl]-2,7-dimethyl-6-propylxanthen-3-ylidene]-ethylazanium;4-[[(4-methoxy-2-methylbutan-2-yl)disulfanyl]methoxy]butyl 5-[4-amino-1-[(2R,4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-[(methyldisulfanyl)methoxy]oxolan-2-yl]-2-oxopyrimidin-5-yl]pent-4-ynoate;4-[[(4-methoxy-2-methylbutan-2-yl)disulfanyl]methoxy]butyl 5-[4-amino-7-[(2R,4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-[(methyldisulfanyl)methoxy]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-ynoate;4-[[(4-methoxy-2-methylbutan-2-yl)disulfanyl]methoxy]butyl 5-[1-[(2R,4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-[(methyldisulfanyl)methoxy]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]pent-4-ynoate (CID 161403226) is [9-[5-[4-[2-(2-acetamidoethoxy)ethoxy]butanoyl]-2-carboxyphenyl]-6-amino-4,5-disulfoxanthen-3-ylidene]-methylazanium;[9-[5-[4-[2-(2-acetamidoethoxy)ethoxy]butanoyl]-2-carboxyphenyl]-2,7-dimethyl-6-propylxanthen-3-ylidene]-ethylazanium;4-[[(4-methoxy-2-methylbutan-2-yl)disulfanyl]methoxy]butyl 5-[4-amino-1-[(2R,4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-[(methyldisulfanyl)methoxy]oxolan-2-yl]-2-oxopyrimidin-5-yl]pent-4-ynoate;4-[[(4-methoxy-2-methylbutan-2-yl)disulfanyl]methoxy]butyl 5-[4-amino-7-[(2R,4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-[(methyldisulfanyl)methoxy]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-ynoate;4-[[(4-methoxy-2-methylbutan-2-yl)disulfanyl]methoxy]butyl 5-[1-[(2R,4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-[(methyldisulfanyl)methoxy]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]pent-4-ynoate.

What is the SMILES notation for [9-[5-[4-[2-(2-acetamidoethoxy)ethoxy]butanoyl]-2-carboxyphenyl]-6-amino-4,5-disulfoxanthen-3-ylidene]-methylazanium;[9-[5-[4-[2-(2-acetamidoethoxy)ethoxy]butanoyl]-2-carboxyphenyl]-2,7-dimethyl-6-propylxanthen-3-ylidene]-ethylazanium;4-[[(4-methoxy-2-methylbutan-2-yl)disulfanyl]methoxy]butyl 5-[4-amino-1-[(2R,4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-[(methyldisulfanyl)methoxy]oxolan-2-yl]-2-oxopyrimidin-5-yl]pent-4-ynoate;4-[[(4-methoxy-2-methylbutan-2-yl)disulfanyl]methoxy]butyl 5-[4-amino-7-[(2R,4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-[(methyldisulfanyl)methoxy]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-ynoate;4-[[(4-methoxy-2-methylbutan-2-yl)disulfanyl]methoxy]butyl 5-[1-[(2R,4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-[(methyldisulfanyl)methoxy]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]pent-4-ynoate?

The canonical SMILES for [9-[5-[4-[2-(2-acetamidoethoxy)ethoxy]butanoyl]-2-carboxyphenyl]-6-amino-4,5-disulfoxanthen-3-ylidene]-methylazanium;[9-[5-[4-[2-(2-acetamidoethoxy)ethoxy]butanoyl]-2-carboxyphenyl]-2,7-dimethyl-6-propylxanthen-3-ylidene]-ethylazanium;4-[[(4-methoxy-2-methylbutan-2-yl)disulfanyl]methoxy]butyl 5-[4-amino-1-[(2R,4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-[(methyldisulfanyl)methoxy]oxolan-2-yl]-2-oxopyrimidin-5-yl]pent-4-ynoate;4-[[(4-methoxy-2-methylbutan-2-yl)disulfanyl]methoxy]butyl 5-[4-amino-7-[(2R,4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-[(methyldisulfanyl)methoxy]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-ynoate;4-[[(4-methoxy-2-methylbutan-2-yl)disulfanyl]methoxy]butyl 5-[1-[(2R,4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-[(methyldisulfanyl)methoxy]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]pent-4-ynoate is C/[NH+]=c1\ccc2c(-c3cc(C(=O)CCCOCCOCCNC(C)=O)ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)O)c3oc-2c1S(=O)(=O)O.CCCc1cc2oc3c/c(=[NH+]\CC)c(C)cc-3c(-c3cc(C(=O)CCCOCCOCCNC(C)=O)ccc3C(=O)O)c2cc1C.COCCC(C)(C)SSCOCCCCOC(=O)CCC#Cc1cn([C@H]2C[C@H](OCSSC)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O.COCCC(C)(C)SSCOCCCCOC(=O)CCC#Cc1cn([C@H]2C[C@H](OCSSC)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)nc1N.COCCC(C)(C)SSCOCCCCOC(=O)CCC#Cc1cn([C@H]2C[C@H](OCSSC)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c2ncnc(N)c12.

What is the InChIKey of [9-[5-[4-[2-(2-acetamidoethoxy)ethoxy]butanoyl]-2-carboxyphenyl]-6-amino-4,5-disulfoxanthen-3-ylidene]-methylazanium;[9-[5-[4-[2-(2-acetamidoethoxy)ethoxy]butanoyl]-2-carboxyphenyl]-2,7-dimethyl-6-propylxanthen-3-ylidene]-ethylazanium;4-[[(4-methoxy-2-methylbutan-2-yl)disulfanyl]methoxy]butyl 5-[4-amino-1-[(2R,4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-[(methyldisulfanyl)methoxy]oxolan-2-yl]-2-oxopyrimidin-5-yl]pent-4-ynoate;4-[[(4-methoxy-2-methylbutan-2-yl)disulfanyl]methoxy]butyl 5-[4-amino-7-[(2R,4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-[(methyldisulfanyl)methoxy]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-ynoate;4-[[(4-methoxy-2-methylbutan-2-yl)disulfanyl]methoxy]butyl 5-[1-[(2R,4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-[(methyldisulfanyl)methoxy]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]pent-4-ynoate?

The InChIKey is VUMRSIJKWXMBKA-YDDNRNCZSA-P. The full InChI is InChI=1S/C37H44N2O7.C31H33N3O13S2.C29H47N4O16P3S4.C27H46N3O17P3S4.C27H45N2O18P3S4/c1-6-9-26-21-34-30(18-23(26)3)36(31-19-24(4)32(38-7-2)22-35(31)46-34)29-20-27(11-12-28(29)37(42)43)33(41)10-8-14-44-16-17-45-15-13-39-25(5)40;1-17(35)34-11-13-46-15-14-45-12-3-4-25(36)18-5-6-19(31(37)38)22(16-18)26-20-7-9-23(32)29(48(39,40)41)27(20)47-28-21(26)8-10-24(33-2)30(28)49(42,43)44;1-29(2,11-14-42-3)56-55-19-43-12-7-8-13-44-25(34)10-6-5-9-21-16-33(28-26(21)27(30)31-18-32-28)24-15-22(45-20-54-53-4)23(47-24)17-46-51(38,39)49-52(40,41)48-50(35,36)37;1-27(2,11-14-40-3)54-53-18-41-12-7-8-13-42-24(31)10-6-5-9-20-16-30(26(32)29-25(20)28)23-15-21(43-19-52-51-4)22(45-23)17-44-49(36,37)47-50(38,39)46-48(33,34)35;1-27(2,11-14-40-3)54-53-18-41-12-7-8-13-42-24(30)10-6-5-9-20-16-29(26(32)28-25(20)31)23-15-21(43-19-52-51-4)22(45-23)17-44-49(36,37)47-50(38,39)46-48(33,34)35/h11-12,18-22H,6-10,13-17H2,1-5H3,(H,39,40)(H,42,43);5-10,16H,3-4,11-15,32H2,1-2H3,(H,34,35)(H,37,38)(H,39,40,41)(H,42,43,44);16,18,22-24H,6-8,10-15,17,19-20H2,1-4H3,(H,38,39)(H,40,41)(H2,30,31,32)(H2,35,36,37);16,21-23H,6-8,10-15,17-19H2,1-4H3,(H,36,37)(H,38,39)(H2,28,29,32)(H2,33,34,35);16,21-23H,6-8,10-15,17-19H2,1-4H3,(H,36,37)(H,38,39)(H,28,31,32)(H2,33,34,35)/p+2/b38-32+;33-24+;;;/t;;22-,23+,24+;2*21-,22+,23+/m..000/s1.

What are the key properties of [9-[5-[4-[2-(2-acetamidoethoxy)ethoxy]butanoyl]-2-carboxyphenyl]-6-amino-4,5-disulfoxanthen-3-ylidene]-methylazanium;[9-[5-[4-[2-(2-acetamidoethoxy)ethoxy]butanoyl]-2-carboxyphenyl]-2,7-dimethyl-6-propylxanthen-3-ylidene]-ethylazanium;4-[[(4-methoxy-2-methylbutan-2-yl)disulfanyl]methoxy]butyl 5-[4-amino-1-[(2R,4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-[(methyldisulfanyl)methoxy]oxolan-2-yl]-2-oxopyrimidin-5-yl]pent-4-ynoate;4-[[(4-methoxy-2-methylbutan-2-yl)disulfanyl]methoxy]butyl 5-[4-amino-7-[(2R,4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-[(methyldisulfanyl)methoxy]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-ynoate;4-[[(4-methoxy-2-methylbutan-2-yl)disulfanyl]methoxy]butyl 5-[1-[(2R,4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-[(methyldisulfanyl)methoxy]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]pent-4-ynoate?

[9-[5-[4-[2-(2-acetamidoethoxy)ethoxy]butanoyl]-2-carboxyphenyl]-6-amino-4,5-disulfoxanthen-3-ylidene]-methylazanium;[9-[5-[4-[2-(2-acetamidoethoxy)ethoxy]butanoyl]-2-carboxyphenyl]-2,7-dimethyl-6-propylxanthen-3-ylidene]-ethylazanium;4-[[(4-methoxy-2-methylbutan-2-yl)disulfanyl]methoxy]butyl 5-[4-amino-1-[(2R,4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-[(methyldisulfanyl)methoxy]oxolan-2-yl]-2-oxopyrimidin-5-yl]pent-4-ynoate;4-[[(4-methoxy-2-methylbutan-2-yl)disulfanyl]methoxy]butyl 5-[4-amino-7-[(2R,4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-[(methyldisulfanyl)methoxy]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-ynoate;4-[[(4-methoxy-2-methylbutan-2-yl)disulfanyl]methoxy]butyl 5-[1-[(2R,4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-[(methyldisulfanyl)methoxy]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]pent-4-ynoate has a molecular weight of 4092.13 g/mol, XLogP of 19.53, 109 rotatable bonds, 24 hydrogen bond donors, and 76 hydrogen bond acceptors.

Where does this data come from?

All data for [9-[5-[4-[2-(2-acetamidoethoxy)ethoxy]butanoyl]-2-carboxyphenyl]-6-amino-4,5-disulfoxanthen-3-ylidene]-methylazanium;[9-[5-[4-[2-(2-acetamidoethoxy)ethoxy]butanoyl]-2-carboxyphenyl]-2,7-dimethyl-6-propylxanthen-3-ylidene]-ethylazanium;4-[[(4-methoxy-2-methylbutan-2-yl)disulfanyl]methoxy]butyl 5-[4-amino-1-[(2R,4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-[(methyldisulfanyl)methoxy]oxolan-2-yl]-2-oxopyrimidin-5-yl]pent-4-ynoate;4-[[(4-methoxy-2-methylbutan-2-yl)disulfanyl]methoxy]butyl 5-[4-amino-7-[(2R,4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-[(methyldisulfanyl)methoxy]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-ynoate;4-[[(4-methoxy-2-methylbutan-2-yl)disulfanyl]methoxy]butyl 5-[1-[(2R,4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-[(methyldisulfanyl)methoxy]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]pent-4-ynoate is sourced from PubChem (CID 161403226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).