[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

C69H100N8O20P3S4+ — CID 158434211

About [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

[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 (PubChem CID 158434211) has the molecular formula C69H100N8O20P3S4+ and a molecular weight of 1582.78 g/mol. Its IUPAC name is [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.

Molecular Properties

• Compound Name: [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
• PubChem CID: 158434211
• Molecular Formula: C69H100N8O20P3S4+
• Molecular Weight: 1582.78 g/mol
• Exact Mass: 1581.51
• IUPAC Name: [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
• SMILES: CCN1/C(=C\C=C\C=C\C2=[N+](CCCCCC(=O)NCCOCCOCCNC(=O)OCCC(C)(C)SSCOCCCCC(=O)CCC#Cc3cn([C@H]4C[C@H](OCS(C)=S)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O4)c4nc(N)[nH]c(=O)c34)c3ccc(C)cc3C2(C)C)C(C)(C)c2ccccc21
• InChI: InChI=1S/C69H99N8O20P3S4/c1-10-75-54-27-19-18-26-52(54)68(5,6)58(75)28-13-11-14-29-59-69(7,8)53-43-49(2)31-32-55(53)76(59)36-21-12-15-30-60(79)71-34-39-89-41-42-90-40-35-72-66(81)92-38-33-67(3,4)103-102-47-91-37-22-20-25-51(78)24-17-16-23-50-45-77(63-62(50)64(80)74-65(70)73-63)61-44-56(93-48-104(9)101)57(95-61)46-94-99(85,86)97-100(87,88)96-98(82,83)84/h11,13-14,18-19,26-29,31-32,43,45,56-57,61H,10,12,15,17,20-22,24-25,30,33-42,44,46-48H2,1-9H3,(H8-,70,71,72,73,74,79,80,81,82,83,84,85,86,87,88)/p+1/t56-,57+,61+,104?/m0/s1
• InChIKey: XSGGYUIUKXOEJS-AJDYHMBFSA-O
• XLogP: 11.02
• TPSA: 373.42 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 23
• Rotatable Bonds: 44
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1582.78
LogP ≤ 5	11.02
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	23

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 [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?

The IUPAC name of [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) is [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.

What is the SMILES notation for [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?

The canonical SMILES for [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 is CCN1/C(=C\C=C\C=C\C2=[N+](CCCCCC(=O)NCCOCCOCCNC(=O)OCCC(C)(C)SSCOCCCCC(=O)CCC#Cc3cn([C@H]4C[C@H](OCS(C)=S)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O4)c4nc(N)[nH]c(=O)c34)c3ccc(C)cc3C2(C)C)C(C)(C)c2ccccc21.

What is the InChIKey of [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?

The InChIKey is XSGGYUIUKXOEJS-AJDYHMBFSA-O. The full InChI is InChI=1S/C69H99N8O20P3S4/c1-10-75-54-27-19-18-26-52(54)68(5,6)58(75)28-13-11-14-29-59-69(7,8)53-43-49(2)31-32-55(53)76(59)36-21-12-15-30-60(79)71-34-39-89-41-42-90-40-35-72-66(81)92-38-33-67(3,4)103-102-47-91-37-22-20-25-51(78)24-17-16-23-50-45-77(63-62(50)64(80)74-65(70)73-63)61-44-56(93-48-104(9)101)57(95-61)46-94-99(85,86)97-100(87,88)96-98(82,83)84/h11,13-14,18-19,26-29,31-32,43,45,56-57,61H,10,12,15,17,20-22,24-25,30,33-42,44,46-48H2,1-9H3,(H8-,70,71,72,73,74,79,80,81,82,83,84,85,86,87,88)/p+1/t56-,57+,61+,104?/m0/s1.

What are the key properties of [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?

[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 has a molecular weight of 1582.78 g/mol, XLogP of 11.02, 44 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [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 is sourced from PubChem (CID 158434211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).