1-[10-[4-[(1R)-1-[[4-amino-1-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-methylidenepyrimidin-5-yl]methoxy]-2-methylpropyl]-3-nitrophenyl]-6-oxodec-9-ynyl]-2-[5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid

C59H76N6O19P3S+ — CID 90904755

About 1-[10-[4-[(1R)-1-[[4-amino-1-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-methylidenepyrimidin-5-yl]methoxy]-2-methylpropyl]-3-nitrophenyl]-6-oxodec-9-ynyl]-2-[5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid

1-[10-[4-[(1R)-1-[[4-amino-1-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-methylidenepyrimidin-5-yl]methoxy]-2-methylpropyl]-3-nitrophenyl]-6-oxodec-9-ynyl]-2-[5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid (PubChem CID 90904755) has the molecular formula C59H76N6O19P3S+ and a molecular weight of 1298.27 g/mol. Its IUPAC name is 1-[10-[4-[(1R)-1-[[4-amino-1-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-methylidenepyrimidin-5-yl]methoxy]-2-methylpropyl]-3-nitrophenyl]-6-oxodec-9-ynyl]-2-[5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid.

Molecular Properties

• Compound Name: 1-[10-[4-[(1R)-1-[[4-amino-1-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-methylidenepyrimidin-5-yl]methoxy]-2-methylpropyl]-3-nitrophenyl]-6-oxodec-9-ynyl]-2-[5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid
• PubChem CID: 90904755
• Molecular Formula: C59H76N6O19P3S+
• Molecular Weight: 1298.27 g/mol
• Exact Mass: 1297.41
• IUPAC Name: 1-[10-[4-[(1R)-1-[[4-amino-1-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-methylidenepyrimidin-5-yl]methoxy]-2-methylpropyl]-3-nitrophenyl]-6-oxodec-9-ynyl]-2-[5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid
• SMILES: C=C1N=C(N)C(CO[C@@H](c2ccc(C#CCCC(=O)CCCCC[N+]3=C(C=CC=CC=C4N(CC)c5ccc(C)cc5C4(C)C)C(C)(C)c4cc(S(=O)(=O)O)ccc43)cc2[N+](=O)[O-])C(C)C)=CN1[C@H]1C[C@@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1
• InChI: InChI=1S/C59H75N6O19P3S/c1-10-62-48-28-24-39(4)31-46(48)58(6,7)53(62)22-14-11-15-23-54-59(8,9)47-33-44(88(77,78)79)26-29-49(47)63(54)30-18-12-13-20-43(66)21-17-16-19-41-25-27-45(50(32-41)65(68)69)56(38(2)3)80-36-42-35-64(40(5)61-57(42)60)55-34-51(67)52(82-55)37-81-86(73,74)84-87(75,76)83-85(70,71)72/h11,14-15,22-29,31-33,35,38,51-52,55-56,67H,5,10,12-13,17-18,20-21,30,34,36-37H2,1-4,6-9H3,(H6-,60,61,70,71,72,73,74,75,76,77,78,79)/p+1/t51-,52-,55-,56-/m1/s1
• InChIKey: LWFUUMLQOHJKAN-HCIARKEQSA-O
• XLogP: 9.86
• TPSA: 360.96 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 27
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1298.27
LogP ≤ 5	9.86
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[10-[4-[(1R)-1-[[4-amino-1-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-methylidenepyrimidin-5-yl]methoxy]-2-methylpropyl]-3-nitrophenyl]-6-oxodec-9-ynyl]-2-[5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid?

The IUPAC name of 1-[10-[4-[(1R)-1-[[4-amino-1-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-methylidenepyrimidin-5-yl]methoxy]-2-methylpropyl]-3-nitrophenyl]-6-oxodec-9-ynyl]-2-[5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid (CID 90904755) is 1-[10-[4-[(1R)-1-[[4-amino-1-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-methylidenepyrimidin-5-yl]methoxy]-2-methylpropyl]-3-nitrophenyl]-6-oxodec-9-ynyl]-2-[5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid.

What is the SMILES notation for 1-[10-[4-[(1R)-1-[[4-amino-1-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-methylidenepyrimidin-5-yl]methoxy]-2-methylpropyl]-3-nitrophenyl]-6-oxodec-9-ynyl]-2-[5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid?

The canonical SMILES for 1-[10-[4-[(1R)-1-[[4-amino-1-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-methylidenepyrimidin-5-yl]methoxy]-2-methylpropyl]-3-nitrophenyl]-6-oxodec-9-ynyl]-2-[5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid is C=C1N=C(N)C(CO[C@@H](c2ccc(C#CCCC(=O)CCCCC[N+]3=C(C=CC=CC=C4N(CC)c5ccc(C)cc5C4(C)C)C(C)(C)c4cc(S(=O)(=O)O)ccc43)cc2[N+](=O)[O-])C(C)C)=CN1[C@H]1C[C@@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1.

What is the InChIKey of 1-[10-[4-[(1R)-1-[[4-amino-1-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-methylidenepyrimidin-5-yl]methoxy]-2-methylpropyl]-3-nitrophenyl]-6-oxodec-9-ynyl]-2-[5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid?

The InChIKey is LWFUUMLQOHJKAN-HCIARKEQSA-O. The full InChI is InChI=1S/C59H75N6O19P3S/c1-10-62-48-28-24-39(4)31-46(48)58(6,7)53(62)22-14-11-15-23-54-59(8,9)47-33-44(88(77,78)79)26-29-49(47)63(54)30-18-12-13-20-43(66)21-17-16-19-41-25-27-45(50(32-41)65(68)69)56(38(2)3)80-36-42-35-64(40(5)61-57(42)60)55-34-51(67)52(82-55)37-81-86(73,74)84-87(75,76)83-85(70,71)72/h11,14-15,22-29,31-33,35,38,51-52,55-56,67H,5,10,12-13,17-18,20-21,30,34,36-37H2,1-4,6-9H3,(H6-,60,61,70,71,72,73,74,75,76,77,78,79)/p+1/t51-,52-,55-,56-/m1/s1.

What are the key properties of 1-[10-[4-[(1R)-1-[[4-amino-1-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-methylidenepyrimidin-5-yl]methoxy]-2-methylpropyl]-3-nitrophenyl]-6-oxodec-9-ynyl]-2-[5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid?

1-[10-[4-[(1R)-1-[[4-amino-1-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-methylidenepyrimidin-5-yl]methoxy]-2-methylpropyl]-3-nitrophenyl]-6-oxodec-9-ynyl]-2-[5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid has a molecular weight of 1298.27 g/mol, XLogP of 9.86, 27 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[10-[4-[(1R)-1-[[4-amino-1-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-methylidenepyrimidin-5-yl]methoxy]-2-methylpropyl]-3-nitrophenyl]-6-oxodec-9-ynyl]-2-[5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid is sourced from PubChem (CID 90904755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).