[[(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

C72H108N8O22P3S5+ — CID 158882415

About [[(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

[[(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 (PubChem CID 158882415) has the molecular formula C72H108N8O22P3S5+ and a molecular weight of 1690.95 g/mol. Its IUPAC name is [[(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.

Molecular Properties

• Compound Name: [[(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
• PubChem CID: 158882415
• Molecular Formula: C72H108N8O22P3S5+
• Molecular Weight: 1690.95 g/mol
• Exact Mass: 1689.54
• IUPAC Name: [[(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
• SMILES: CCOC(=O)NCCOCCOCCNC(=O)CCCCC[N+]1=C(/C=C/C=C/C=C2\N(CC)c3ccccc3C2(C)C)C(C)(C)c2cc(C)ccc21.CS(=S)CO[C@H]1C[C@H](n2cc(C#CCCC(=O)CCCCCCOCSSC(C)(C)C)c3c(=O)[nH]c(N)nc32)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O.O=S=O
• InChI: InChI=1S/C43H60N4O5.C29H47N4O15P3S4.O2S/c1-8-46-36-19-16-15-18-34(36)42(4,5)38(46)20-12-10-13-21-39-43(6,7)35-32-33(3)23-24-37(35)47(39)27-17-11-14-22-40(48)44-25-28-50-30-31-51-29-26-45-41(49)52-9-2;1-29(2,3)54-53-18-43-14-10-6-5-7-12-21(34)13-9-8-11-20-16-33(26-25(20)27(35)32-28(30)31-26)24-15-22(44-19-55(4)52)23(46-24)17-45-50(39,40)48-51(41,42)47-49(36,37)38;1-3-2/h10,12-13,15-16,18-21,23-24,32H,8-9,11,14,17,22,25-31H2,1-7H3,(H-,44,45,48,49);16,22-24H,5-7,9-10,12-15,17-19H2,1-4H3,(H,39,40)(H,41,42)(H2,36,37,38)(H3,30,31,32,35);/p+1/t;22-,23+,24+,55?;/m.0./s1
• InChIKey: JDEOPSBEDNIFQK-KOXMAZCLSA-O
• XLogP: 11.77
• TPSA: 407.56 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 25
• Rotatable Bonds: 43
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1690.95
LogP ≤ 5	11.77
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(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?

The IUPAC name of [[(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) is [[(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.

What is the SMILES notation for [[(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?

The canonical SMILES for [[(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 is CCOC(=O)NCCOCCOCCNC(=O)CCCCC[N+]1=C(/C=C/C=C/C=C2\N(CC)c3ccccc3C2(C)C)C(C)(C)c2cc(C)ccc21.CS(=S)CO[C@H]1C[C@H](n2cc(C#CCCC(=O)CCCCCCOCSSC(C)(C)C)c3c(=O)[nH]c(N)nc32)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O.O=S=O.

What is the InChIKey of [[(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?

The InChIKey is JDEOPSBEDNIFQK-KOXMAZCLSA-O. The full InChI is InChI=1S/C43H60N4O5.C29H47N4O15P3S4.O2S/c1-8-46-36-19-16-15-18-34(36)42(4,5)38(46)20-12-10-13-21-39-43(6,7)35-32-33(3)23-24-37(35)47(39)27-17-11-14-22-40(48)44-25-28-50-30-31-51-29-26-45-41(49)52-9-2;1-29(2,3)54-53-18-43-14-10-6-5-7-12-21(34)13-9-8-11-20-16-33(26-25(20)27(35)32-28(30)31-26)24-15-22(44-19-55(4)52)23(46-24)17-45-50(39,40)48-51(41,42)47-49(36,37)38;1-3-2/h10,12-13,15-16,18-21,23-24,32H,8-9,11,14,17,22,25-31H2,1-7H3,(H-,44,45,48,49);16,22-24H,5-7,9-10,12-15,17-19H2,1-4H3,(H,39,40)(H,41,42)(H2,36,37,38)(H3,30,31,32,35);/p+1/t;22-,23+,24+,55?;/m.0./s1.

What are the key properties of [[(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?

[[(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 has a molecular weight of 1690.95 g/mol, XLogP of 11.77, 43 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [[(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 is sourced from PubChem (CID 158882415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).