3-[[5-[[3-[3-[4-amino-7-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]-2-[7-[2-[3-(1-ethyl-3,3,5-trimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]heptanoylamino]-5-methylhexanoyl]amino]-4-oxooctanedioic acid;carbon dioxide;2-ethyl-5-[[12-[[3-[3-[6-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxo-1H-pyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]-12-methyl-8-oxo-9-[[2-(5,5,27,27-tetramethyl-24-sulfo-16-oxa-12-aza-20-azoniaheptacyclo[15.11.0.03,15.04,12.06,11.020,28.021,26]octacosa-1,3,6(11),7,9,20(28),21(26),22,24-nonaen-8-yl)acetyl]amino]tridecanoyl]amino]-4-oxoheptanedioic acid;sulfur trioxide

C135H180N16O52P6S6+2 — CID 176539010

About 3-[[5-[[3-[3-[4-amino-7-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]-2-[7-[2-[3-(1-ethyl-3,3,5-trimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]heptanoylamino]-5-methylhexanoyl]amino]-4-oxooctanedioic acid;carbon dioxide;2-ethyl-5-[[12-[[3-[3-[6-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxo-1H-pyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]-12-methyl-8-oxo-9-[[2-(5,5,27,27-tetramethyl-24-sulfo-16-oxa-12-aza-20-azoniaheptacyclo[15.11.0.03,15.04,12.06,11.020,28.021,26]octacosa-1,3,6(11),7,9,20(28),21(26),22,24-nonaen-8-yl)acetyl]amino]tridecanoyl]amino]-4-oxoheptanedioic acid;sulfur trioxide

3-[[5-[[3-[3-[4-amino-7-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]-2-[7-[2-[3-(1-ethyl-3,3,5-trimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]heptanoylamino]-5-methylhexanoyl]amino]-4-oxooctanedioic acid;carbon dioxide;2-ethyl-5-[[12-[[3-[3-[6-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxo-1H-pyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]-12-methyl-8-oxo-9-[[2-(5,5,27,27-tetramethyl-24-sulfo-16-oxa-12-aza-20-azoniaheptacyclo[15.11.0.03,15.04,12.06,11.020,28.021,26]octacosa-1,3,6(11),7,9,20(28),21(26),22,24-nonaen-8-yl)acetyl]amino]tridecanoyl]amino]-4-oxoheptanedioic acid;sulfur trioxide (PubChem CID 176539010) has the molecular formula C135H180N16O52P6S6+2 and a molecular weight of 3237.23 g/mol. Its IUPAC name is 3-[[5-[[3-[3-[4-amino-7-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]-2-[7-[2-[3-(1-ethyl-3,3,5-trimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]heptanoylamino]-5-methylhexanoyl]amino]-4-oxooctanedioic acid;carbon dioxide;2-ethyl-5-[[12-[[3-[3-[6-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxo-1H-pyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]-12-methyl-8-oxo-9-[[2-(5,5,27,27-tetramethyl-24-sulfo-16-oxa-12-aza-20-azoniaheptacyclo[15.11.0.03,15.04,12.06,11.020,28.021,26]octacosa-1,3,6(11),7,9,20(28),21(26),22,24-nonaen-8-yl)acetyl]amino]tridecanoyl]amino]-4-oxoheptanedioic acid;sulfur trioxide.

Molecular Properties

• Compound Name: 3-[[5-[[3-[3-[4-amino-7-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]-2-[7-[2-[3-(1-ethyl-3,3,5-trimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]heptanoylamino]-5-methylhexanoyl]amino]-4-oxooctanedioic acid;carbon dioxide;2-ethyl-5-[[12-[[3-[3-[6-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxo-1H-pyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]-12-methyl-8-oxo-9-[[2-(5,5,27,27-tetramethyl-24-sulfo-16-oxa-12-aza-20-azoniaheptacyclo[15.11.0.03,15.04,12.06,11.020,28.021,26]octacosa-1,3,6(11),7,9,20(28),21(26),22,24-nonaen-8-yl)acetyl]amino]tridecanoyl]amino]-4-oxoheptanedioic acid;sulfur trioxide
• PubChem CID: 176539010
• Molecular Formula: C135H180N16O52P6S6+2
• Molecular Weight: 3237.23 g/mol
• Exact Mass: 3234.87
• IUPAC Name: 3-[[5-[[3-[3-[4-amino-7-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]-2-[7-[2-[3-(1-ethyl-3,3,5-trimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]heptanoylamino]-5-methylhexanoyl]amino]-4-oxooctanedioic acid;carbon dioxide;2-ethyl-5-[[12-[[3-[3-[6-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxo-1H-pyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]-12-methyl-8-oxo-9-[[2-(5,5,27,27-tetramethyl-24-sulfo-16-oxa-12-aza-20-azoniaheptacyclo[15.11.0.03,15.04,12.06,11.020,28.021,26]octacosa-1,3,6(11),7,9,20(28),21(26),22,24-nonaen-8-yl)acetyl]amino]tridecanoyl]amino]-4-oxoheptanedioic acid;sulfur trioxide
• SMILES: CCC(CC(=O)C(CC(=O)O)NC(=O)CCCCCCC(=O)C(CCC(C)(C)SSCCC(=O)NCC#Cc1c(C2CC(O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)[nH]c(=O)[nH]c1=O)NC(=O)Cc1ccc2c(c1)C(C)(C)C1=C3C=C4C5=[N+](CCC4OC3CCN12)c1ccc(S(=O)(=O)O)cc1C5(C)C)C(=O)O.CCN1C(=CC=CC2=[N+](CCCCCCC(=O)NC(CCC(C)(C)SSCCC(=O)NCC#Cc3cn(C4CC(O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O4)c4ncnc(N)c34)C(=O)NC(CC(=O)O)C(=O)CCCC(=O)O)c3ccccc3C2(C)C)C(C)(C)c2cc(C)ccc21.O=C=O.O=S(=O)=O
• InChI: InChI=1S/C69H90N7O27P3S3.C65H88N9O20P3S2.CO2.O3S/c1-8-39(65(86)87)32-51(78)47(35-60(83)84)72-58(81)16-12-10-9-11-15-50(77)46(21-25-67(2,3)108-107-29-24-57(80)70-26-13-14-41-61(73-66(88)74-64(41)85)55-36-52(79)56(101-55)37-99-105(92,93)103-106(94,95)102-104(89,90)91)71-59(82)31-38-17-19-48-44(30-38)68(4,5)62-42-34-43-54(100-53(42)22-27-75(48)62)23-28-76-49-20-18-40(109(96,97)98)33-45(49)69(6,7)63(43)76;1-9-72-48-28-27-41(2)35-44(48)65(7,8)52(72)23-17-24-53-64(5,6)43-20-13-14-21-47(43)73(53)33-15-11-10-12-25-55(78)70-45(62(83)71-46(36-58(81)82)49(75)22-16-26-57(79)80)29-31-63(3,4)99-98-34-30-54(77)67-32-18-19-42-38-74(61-59(42)60(66)68-40-69-61)56-37-50(76)51(92-56)39-91-96(87,88)94-97(89,90)93-95(84,85)86;2-1-3;1-4(2)3/h17-20,30,33-34,39,46-47,52-56,79H,8-12,15-16,21-29,31-32,35-37H2,1-7H3,(H11-,70,71,72,73,74,80,81,82,83,84,85,86,87,88,89,90,91,92,93,94,95,96,97,98);13-14,17,20-21,23-24,27-28,35,38,40,45-46,50-51,56,76H,9-12,15-16,22,25-26,29-34,36-37,39H2,1-8H3,(H10-,66,67,68,69,70,71,77,78,79,80,81,82,83,84,85,86,87,88,89,90);;/p+2
• InChIKey: FHJXBYCZPAQMDG-UHFFFAOYSA-P
• XLogP: 13.32
• TPSA: 1037.47 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 49
• Rotatable Bonds: 74
• Heavy Atoms: 215
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3237.23
LogP ≤ 5	13.32
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	49

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[[3-[3-[4-amino-7-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]-2-[7-[2-[3-(1-ethyl-3,3,5-trimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]heptanoylamino]-5-methylhexanoyl]amino]-4-oxooctanedioic acid;carbon dioxide;2-ethyl-5-[[12-[[3-[3-[6-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxo-1H-pyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]-12-methyl-8-oxo-9-[[2-(5,5,27,27-tetramethyl-24-sulfo-16-oxa-12-aza-20-azoniaheptacyclo[15.11.0.03,15.04,12.06,11.020,28.021,26]octacosa-1,3,6(11),7,9,20(28),21(26),22,24-nonaen-8-yl)acetyl]amino]tridecanoyl]amino]-4-oxoheptanedioic acid;sulfur trioxide?

The IUPAC name of 3-[[5-[[3-[3-[4-amino-7-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]-2-[7-[2-[3-(1-ethyl-3,3,5-trimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]heptanoylamino]-5-methylhexanoyl]amino]-4-oxooctanedioic acid;carbon dioxide;2-ethyl-5-[[12-[[3-[3-[6-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxo-1H-pyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]-12-methyl-8-oxo-9-[[2-(5,5,27,27-tetramethyl-24-sulfo-16-oxa-12-aza-20-azoniaheptacyclo[15.11.0.03,15.04,12.06,11.020,28.021,26]octacosa-1,3,6(11),7,9,20(28),21(26),22,24-nonaen-8-yl)acetyl]amino]tridecanoyl]amino]-4-oxoheptanedioic acid;sulfur trioxide (CID 176539010) is 3-[[5-[[3-[3-[4-amino-7-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]-2-[7-[2-[3-(1-ethyl-3,3,5-trimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]heptanoylamino]-5-methylhexanoyl]amino]-4-oxooctanedioic acid;carbon dioxide;2-ethyl-5-[[12-[[3-[3-[6-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxo-1H-pyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]-12-methyl-8-oxo-9-[[2-(5,5,27,27-tetramethyl-24-sulfo-16-oxa-12-aza-20-azoniaheptacyclo[15.11.0.03,15.04,12.06,11.020,28.021,26]octacosa-1,3,6(11),7,9,20(28),21(26),22,24-nonaen-8-yl)acetyl]amino]tridecanoyl]amino]-4-oxoheptanedioic acid;sulfur trioxide.

What is the SMILES notation for 3-[[5-[[3-[3-[4-amino-7-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]-2-[7-[2-[3-(1-ethyl-3,3,5-trimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]heptanoylamino]-5-methylhexanoyl]amino]-4-oxooctanedioic acid;carbon dioxide;2-ethyl-5-[[12-[[3-[3-[6-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxo-1H-pyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]-12-methyl-8-oxo-9-[[2-(5,5,27,27-tetramethyl-24-sulfo-16-oxa-12-aza-20-azoniaheptacyclo[15.11.0.03,15.04,12.06,11.020,28.021,26]octacosa-1,3,6(11),7,9,20(28),21(26),22,24-nonaen-8-yl)acetyl]amino]tridecanoyl]amino]-4-oxoheptanedioic acid;sulfur trioxide?

The canonical SMILES for 3-[[5-[[3-[3-[4-amino-7-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]-2-[7-[2-[3-(1-ethyl-3,3,5-trimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]heptanoylamino]-5-methylhexanoyl]amino]-4-oxooctanedioic acid;carbon dioxide;2-ethyl-5-[[12-[[3-[3-[6-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxo-1H-pyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]-12-methyl-8-oxo-9-[[2-(5,5,27,27-tetramethyl-24-sulfo-16-oxa-12-aza-20-azoniaheptacyclo[15.11.0.03,15.04,12.06,11.020,28.021,26]octacosa-1,3,6(11),7,9,20(28),21(26),22,24-nonaen-8-yl)acetyl]amino]tridecanoyl]amino]-4-oxoheptanedioic acid;sulfur trioxide is CCC(CC(=O)C(CC(=O)O)NC(=O)CCCCCCC(=O)C(CCC(C)(C)SSCCC(=O)NCC#Cc1c(C2CC(O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)[nH]c(=O)[nH]c1=O)NC(=O)Cc1ccc2c(c1)C(C)(C)C1=C3C=C4C5=[N+](CCC4OC3CCN12)c1ccc(S(=O)(=O)O)cc1C5(C)C)C(=O)O.CCN1C(=CC=CC2=[N+](CCCCCCC(=O)NC(CCC(C)(C)SSCCC(=O)NCC#Cc3cn(C4CC(O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O4)c4ncnc(N)c34)C(=O)NC(CC(=O)O)C(=O)CCCC(=O)O)c3ccccc3C2(C)C)C(C)(C)c2cc(C)ccc21.O=C=O.O=S(=O)=O.

What is the InChIKey of 3-[[5-[[3-[3-[4-amino-7-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]-2-[7-[2-[3-(1-ethyl-3,3,5-trimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]heptanoylamino]-5-methylhexanoyl]amino]-4-oxooctanedioic acid;carbon dioxide;2-ethyl-5-[[12-[[3-[3-[6-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxo-1H-pyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]-12-methyl-8-oxo-9-[[2-(5,5,27,27-tetramethyl-24-sulfo-16-oxa-12-aza-20-azoniaheptacyclo[15.11.0.03,15.04,12.06,11.020,28.021,26]octacosa-1,3,6(11),7,9,20(28),21(26),22,24-nonaen-8-yl)acetyl]amino]tridecanoyl]amino]-4-oxoheptanedioic acid;sulfur trioxide?

The InChIKey is FHJXBYCZPAQMDG-UHFFFAOYSA-P. The full InChI is InChI=1S/C69H90N7O27P3S3.C65H88N9O20P3S2.CO2.O3S/c1-8-39(65(86)87)32-51(78)47(35-60(83)84)72-58(81)16-12-10-9-11-15-50(77)46(21-25-67(2,3)108-107-29-24-57(80)70-26-13-14-41-61(73-66(88)74-64(41)85)55-36-52(79)56(101-55)37-99-105(92,93)103-106(94,95)102-104(89,90)91)71-59(82)31-38-17-19-48-44(30-38)68(4,5)62-42-34-43-54(100-53(42)22-27-75(48)62)23-28-76-49-20-18-40(109(96,97)98)33-45(49)69(6,7)63(43)76;1-9-72-48-28-27-41(2)35-44(48)65(7,8)52(72)23-17-24-53-64(5,6)43-20-13-14-21-47(43)73(53)33-15-11-10-12-25-55(78)70-45(62(83)71-46(36-58(81)82)49(75)22-16-26-57(79)80)29-31-63(3,4)99-98-34-30-54(77)67-32-18-19-42-38-74(61-59(42)60(66)68-40-69-61)56-37-50(76)51(92-56)39-91-96(87,88)94-97(89,90)93-95(84,85)86;2-1-3;1-4(2)3/h17-20,30,33-34,39,46-47,52-56,79H,8-12,15-16,21-29,31-32,35-37H2,1-7H3,(H11-,70,71,72,73,74,80,81,82,83,84,85,86,87,88,89,90,91,92,93,94,95,96,97,98);13-14,17,20-21,23-24,27-28,35,38,40,45-46,50-51,56,76H,9-12,15-16,22,25-26,29-34,36-37,39H2,1-8H3,(H10-,66,67,68,69,70,71,77,78,79,80,81,82,83,84,85,86,87,88,89,90);;/p+2.

What are the key properties of 3-[[5-[[3-[3-[4-amino-7-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]-2-[7-[2-[3-(1-ethyl-3,3,5-trimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]heptanoylamino]-5-methylhexanoyl]amino]-4-oxooctanedioic acid;carbon dioxide;2-ethyl-5-[[12-[[3-[3-[6-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxo-1H-pyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]-12-methyl-8-oxo-9-[[2-(5,5,27,27-tetramethyl-24-sulfo-16-oxa-12-aza-20-azoniaheptacyclo[15.11.0.03,15.04,12.06,11.020,28.021,26]octacosa-1,3,6(11),7,9,20(28),21(26),22,24-nonaen-8-yl)acetyl]amino]tridecanoyl]amino]-4-oxoheptanedioic acid;sulfur trioxide?

3-[[5-[[3-[3-[4-amino-7-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]-2-[7-[2-[3-(1-ethyl-3,3,5-trimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]heptanoylamino]-5-methylhexanoyl]amino]-4-oxooctanedioic acid;carbon dioxide;2-ethyl-5-[[12-[[3-[3-[6-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxo-1H-pyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]-12-methyl-8-oxo-9-[[2-(5,5,27,27-tetramethyl-24-sulfo-16-oxa-12-aza-20-azoniaheptacyclo[15.11.0.03,15.04,12.06,11.020,28.021,26]octacosa-1,3,6(11),7,9,20(28),21(26),22,24-nonaen-8-yl)acetyl]amino]tridecanoyl]amino]-4-oxoheptanedioic acid;sulfur trioxide has a molecular weight of 3237.23 g/mol, XLogP of 13.32, 74 rotatable bonds, 24 hydrogen bond donors, and 49 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[[3-[3-[4-amino-7-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]-2-[7-[2-[3-(1-ethyl-3,3,5-trimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]heptanoylamino]-5-methylhexanoyl]amino]-4-oxooctanedioic acid;carbon dioxide;2-ethyl-5-[[12-[[3-[3-[6-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxo-1H-pyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]-12-methyl-8-oxo-9-[[2-(5,5,27,27-tetramethyl-24-sulfo-16-oxa-12-aza-20-azoniaheptacyclo[15.11.0.03,15.04,12.06,11.020,28.021,26]octacosa-1,3,6(11),7,9,20(28),21(26),22,24-nonaen-8-yl)acetyl]amino]tridecanoyl]amino]-4-oxoheptanedioic acid;sulfur trioxide is sourced from PubChem (CID 176539010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).