1-[6-[[1-[3-[4-amino-1-[(2R,4R,5R)-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-[3-[[1-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyloxy]propyldisulfanyl]-1-oxopropan-2-yl]amino]-6-oxohexyl]-2-[5-(1-ethyl-3,3-dimethyl-5-oxidoperoxysulfanylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid

C122H160N20O60P8S8 — CID 159466097

About 1-[6-[[1-[3-[4-amino-1-[(2R,4R,5R)-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-[3-[[1-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyloxy]propyldisulfanyl]-1-oxopropan-2-yl]amino]-6-oxohexyl]-2-[5-(1-ethyl-3,3-dimethyl-5-oxidoperoxysulfanylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid

1-[6-[[1-[3-[4-amino-1-[(2R,4R,5R)-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-[3-[[1-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyloxy]propyldisulfanyl]-1-oxopropan-2-yl]amino]-6-oxohexyl]-2-[5-(1-ethyl-3,3-dimethyl-5-oxidoperoxysulfanylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid (PubChem CID 159466097) has the molecular formula C122H160N20O60P8S8 and a molecular weight of 3371.03 g/mol. Its IUPAC name is 1-[6-[[1-[3-[4-amino-1-[(2R,4R,5R)-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-[3-[[1-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyloxy]propyldisulfanyl]-1-oxopropan-2-yl]amino]-6-oxohexyl]-2-[5-(1-ethyl-3,3-dimethyl-5-oxidoperoxysulfanylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid.

Molecular Properties

• Compound Name: 1-[6-[[1-[3-[4-amino-1-[(2R,4R,5R)-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-[3-[[1-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyloxy]propyldisulfanyl]-1-oxopropan-2-yl]amino]-6-oxohexyl]-2-[5-(1-ethyl-3,3-dimethyl-5-oxidoperoxysulfanylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid
• PubChem CID: 159466097
• Molecular Formula: C122H160N20O60P8S8
• Molecular Weight: 3371.03 g/mol
• Exact Mass: 3368.58
• IUPAC Name: 1-[6-[[1-[3-[4-amino-1-[(2R,4R,5R)-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-[3-[[1-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyloxy]propyldisulfanyl]-1-oxopropan-2-yl]amino]-6-oxohexyl]-2-[5-(1-ethyl-3,3-dimethyl-5-oxidoperoxysulfanylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid
• SMILES: CCN1C(=CC=CC=CC2=[N+](CCCCCC(=O)NC(CSSCCCOC(=O)Nc3ccn([C@H]4C[C@@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O4)c(=O)n3)C(=O)NCC#Cc3cn([C@H]4C[C@@H](O)[C@@H](COP(=O)(O)O)O4)c(=O)nc3N)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(SOO[O-])ccc21.CCN1C(=CC=CC=CC2=[N+](CCCCCC(=O)NC(CSSCCCOC(=O)Nc3ccn([C@H]4C[C@@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O4)c(=O)n3)C(=O)NCC#Cc3cn([C@H]4C[C@@H](O)[C@@H](COP(=O)(O)O)O4)c(=O)nc3N)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(SOO[O-])ccc21
• InChI: InChI=1S/2C61H80N10O30P4S4/c2*1-6-68-43-21-19-38(108-99-98-79)29-40(43)60(2,3)49(68)16-9-7-10-17-50-61(4,5)41-30-39(109(90,91)92)20-22-44(41)69(50)25-12-8-11-18-52(74)64-42(56(75)63-24-13-15-37-33-71(58(77)67-55(37)62)54-32-46(73)47(97-54)34-94-102(80,81)82)36-107-106-28-14-27-93-59(78)66-51-23-26-70(57(76)65-51)53-31-45(72)48(96-53)35-95-104(86,87)101-105(88,89)100-103(83,84)85/h2*7,9-10,16-17,19-23,26,29-30,33,42,45-48,53-54,72-73H,6,8,11-12,14,18,24-25,27-28,31-32,34-36H2,1-5H3,(H12-,62,63,64,65,66,67,74,75,76,77,78,79,80,81,82,83,84,85,86,87,88,89,90,91,92)/t2*42?,45-,46-,47-,48-,53-,54-/m11/s1
• InChIKey: LVEWLWQTMSESAK-ZGXLVNSZSA-N
• XLogP: 8.06
• TPSA: 1159.94 Ų
• H-Bond Donors: 26
• H-Bond Acceptors: 64
• Rotatable Bonds: 74
• Heavy Atoms: 218
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3371.03
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	26
H-Bond Acceptors ≤ 10	64

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[6-[[1-[3-[4-amino-1-[(2R,4R,5R)-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-[3-[[1-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyloxy]propyldisulfanyl]-1-oxopropan-2-yl]amino]-6-oxohexyl]-2-[5-(1-ethyl-3,3-dimethyl-5-oxidoperoxysulfanylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid?

The IUPAC name of 1-[6-[[1-[3-[4-amino-1-[(2R,4R,5R)-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-[3-[[1-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyloxy]propyldisulfanyl]-1-oxopropan-2-yl]amino]-6-oxohexyl]-2-[5-(1-ethyl-3,3-dimethyl-5-oxidoperoxysulfanylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid (CID 159466097) is 1-[6-[[1-[3-[4-amino-1-[(2R,4R,5R)-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-[3-[[1-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyloxy]propyldisulfanyl]-1-oxopropan-2-yl]amino]-6-oxohexyl]-2-[5-(1-ethyl-3,3-dimethyl-5-oxidoperoxysulfanylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid.

What is the SMILES notation for 1-[6-[[1-[3-[4-amino-1-[(2R,4R,5R)-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-[3-[[1-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyloxy]propyldisulfanyl]-1-oxopropan-2-yl]amino]-6-oxohexyl]-2-[5-(1-ethyl-3,3-dimethyl-5-oxidoperoxysulfanylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid?

The canonical SMILES for 1-[6-[[1-[3-[4-amino-1-[(2R,4R,5R)-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-[3-[[1-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyloxy]propyldisulfanyl]-1-oxopropan-2-yl]amino]-6-oxohexyl]-2-[5-(1-ethyl-3,3-dimethyl-5-oxidoperoxysulfanylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid is CCN1C(=CC=CC=CC2=[N+](CCCCCC(=O)NC(CSSCCCOC(=O)Nc3ccn([C@H]4C[C@@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O4)c(=O)n3)C(=O)NCC#Cc3cn([C@H]4C[C@@H](O)[C@@H](COP(=O)(O)O)O4)c(=O)nc3N)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(SOO[O-])ccc21.CCN1C(=CC=CC=CC2=[N+](CCCCCC(=O)NC(CSSCCCOC(=O)Nc3ccn([C@H]4C[C@@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O4)c(=O)n3)C(=O)NCC#Cc3cn([C@H]4C[C@@H](O)[C@@H](COP(=O)(O)O)O4)c(=O)nc3N)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(SOO[O-])ccc21.

What is the InChIKey of 1-[6-[[1-[3-[4-amino-1-[(2R,4R,5R)-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-[3-[[1-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyloxy]propyldisulfanyl]-1-oxopropan-2-yl]amino]-6-oxohexyl]-2-[5-(1-ethyl-3,3-dimethyl-5-oxidoperoxysulfanylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid?

The InChIKey is LVEWLWQTMSESAK-ZGXLVNSZSA-N. The full InChI is InChI=1S/2C61H80N10O30P4S4/c2*1-6-68-43-21-19-38(108-99-98-79)29-40(43)60(2,3)49(68)16-9-7-10-17-50-61(4,5)41-30-39(109(90,91)92)20-22-44(41)69(50)25-12-8-11-18-52(74)64-42(56(75)63-24-13-15-37-33-71(58(77)67-55(37)62)54-32-46(73)47(97-54)34-94-102(80,81)82)36-107-106-28-14-27-93-59(78)66-51-23-26-70(57(76)65-51)53-31-45(72)48(96-53)35-95-104(86,87)101-105(88,89)100-103(83,84)85/h2*7,9-10,16-17,19-23,26,29-30,33,42,45-48,53-54,72-73H,6,8,11-12,14,18,24-25,27-28,31-32,34-36H2,1-5H3,(H12-,62,63,64,65,66,67,74,75,76,77,78,79,80,81,82,83,84,85,86,87,88,89,90,91,92)/t2*42?,45-,46-,47-,48-,53-,54-/m11/s1.

What are the key properties of 1-[6-[[1-[3-[4-amino-1-[(2R,4R,5R)-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-[3-[[1-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyloxy]propyldisulfanyl]-1-oxopropan-2-yl]amino]-6-oxohexyl]-2-[5-(1-ethyl-3,3-dimethyl-5-oxidoperoxysulfanylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid?

1-[6-[[1-[3-[4-amino-1-[(2R,4R,5R)-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-[3-[[1-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyloxy]propyldisulfanyl]-1-oxopropan-2-yl]amino]-6-oxohexyl]-2-[5-(1-ethyl-3,3-dimethyl-5-oxidoperoxysulfanylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid has a molecular weight of 3371.03 g/mol, XLogP of 8.06, 74 rotatable bonds, 26 hydrogen bond donors, and 64 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[[1-[3-[4-amino-1-[(2R,4R,5R)-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-[3-[[1-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyloxy]propyldisulfanyl]-1-oxopropan-2-yl]amino]-6-oxohexyl]-2-[5-(1-ethyl-3,3-dimethyl-5-oxidoperoxysulfanylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid is sourced from PubChem (CID 159466097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).