1-[6-[[1-[2-[2-[2-[2-[3-[4-amino-1-[(2R,4R,5R)-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enylamino]-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-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-(trioxidanylsulfanyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid

C69H98N11O34P4S4+ — CID 91457292

About 1-[6-[[1-[2-[2-[2-[2-[3-[4-amino-1-[(2R,4R,5R)-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enylamino]-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-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-(trioxidanylsulfanyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid

1-[6-[[1-[2-[2-[2-[2-[3-[4-amino-1-[(2R,4R,5R)-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enylamino]-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-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-(trioxidanylsulfanyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid (PubChem CID 91457292) has the molecular formula C69H98N11O34P4S4+ and a molecular weight of 1877.75 g/mol. Its IUPAC name is 1-[6-[[1-[2-[2-[2-[2-[3-[4-amino-1-[(2R,4R,5R)-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enylamino]-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-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-(trioxidanylsulfanyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid.

Molecular Properties

• Compound Name: 1-[6-[[1-[2-[2-[2-[2-[3-[4-amino-1-[(2R,4R,5R)-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enylamino]-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-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-(trioxidanylsulfanyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid
• PubChem CID: 91457292
• Molecular Formula: C69H98N11O34P4S4+
• Molecular Weight: 1877.75 g/mol
• Exact Mass: 1876.41
• IUPAC Name: 1-[6-[[1-[2-[2-[2-[2-[3-[4-amino-1-[(2R,4R,5R)-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enylamino]-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-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-(trioxidanylsulfanyl)indol-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)NCCOCCOCCOCC(=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(SOOO)ccc21
• InChI: InChI=1S/C69H97N11O34P4S4/c1-6-77-50-21-19-45(121-112-111-89)35-47(50)68(2,3)56(77)16-9-7-10-17-57-69(4,5)48-36-46(122(100,101)102)20-22-51(48)78(57)26-12-8-11-18-59(83)73-49(43-120-119-34-14-28-106-67(88)75-58-23-27-79(65(86)74-58)61-37-52(81)55(109-61)41-108-117(96,97)114-118(98,99)113-116(93,94)95)64(85)72-25-29-103-30-31-104-32-33-105-42-60(84)71-24-13-15-44-39-80(66(87)76-63(44)70)62-38-53(82)54(110-62)40-107-115(90,91)92/h7,9-10,13,15-17,19-23,27,35-36,39,49,52-55,61-62,81-82H,6,8,11-12,14,18,24-26,28-34,37-38,40-43H2,1-5H3,(H13-,70,71,72,73,74,75,76,83,84,85,86,87,88,89,90,91,92,93,94,95,96,97,98,99,100,101,102)/p+1/t49?,52-,53-,54-,55-,61-,62-/m1/s1
• InChIKey: DAXZYTUDNSARDA-NXZSCIRHSA-O
• XLogP: 5.06
• TPSA: 633.93 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 36
• Rotatable Bonds: 50
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1877.75
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	36

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-[2-[2-[2-[2-[3-[4-amino-1-[(2R,4R,5R)-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enylamino]-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-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-(trioxidanylsulfanyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid?

The IUPAC name of 1-[6-[[1-[2-[2-[2-[2-[3-[4-amino-1-[(2R,4R,5R)-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enylamino]-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-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-(trioxidanylsulfanyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid (CID 91457292) is 1-[6-[[1-[2-[2-[2-[2-[3-[4-amino-1-[(2R,4R,5R)-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enylamino]-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-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-(trioxidanylsulfanyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid.

What is the SMILES notation for 1-[6-[[1-[2-[2-[2-[2-[3-[4-amino-1-[(2R,4R,5R)-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enylamino]-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-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-(trioxidanylsulfanyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid?

The canonical SMILES for 1-[6-[[1-[2-[2-[2-[2-[3-[4-amino-1-[(2R,4R,5R)-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enylamino]-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-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-(trioxidanylsulfanyl)indol-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)NCCOCCOCCOCC(=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(SOOO)ccc21.

What is the InChIKey of 1-[6-[[1-[2-[2-[2-[2-[3-[4-amino-1-[(2R,4R,5R)-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enylamino]-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-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-(trioxidanylsulfanyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid?

The InChIKey is DAXZYTUDNSARDA-NXZSCIRHSA-O. The full InChI is InChI=1S/C69H97N11O34P4S4/c1-6-77-50-21-19-45(121-112-111-89)35-47(50)68(2,3)56(77)16-9-7-10-17-57-69(4,5)48-36-46(122(100,101)102)20-22-51(48)78(57)26-12-8-11-18-59(83)73-49(43-120-119-34-14-28-106-67(88)75-58-23-27-79(65(86)74-58)61-37-52(81)55(109-61)41-108-117(96,97)114-118(98,99)113-116(93,94)95)64(85)72-25-29-103-30-31-104-32-33-105-42-60(84)71-24-13-15-44-39-80(66(87)76-63(44)70)62-38-53(82)54(110-62)40-107-115(90,91)92/h7,9-10,13,15-17,19-23,27,35-36,39,49,52-55,61-62,81-82H,6,8,11-12,14,18,24-26,28-34,37-38,40-43H2,1-5H3,(H13-,70,71,72,73,74,75,76,83,84,85,86,87,88,89,90,91,92,93,94,95,96,97,98,99,100,101,102)/p+1/t49?,52-,53-,54-,55-,61-,62-/m1/s1.

What are the key properties of 1-[6-[[1-[2-[2-[2-[2-[3-[4-amino-1-[(2R,4R,5R)-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enylamino]-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-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-(trioxidanylsulfanyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid?

1-[6-[[1-[2-[2-[2-[2-[3-[4-amino-1-[(2R,4R,5R)-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enylamino]-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-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-(trioxidanylsulfanyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid has a molecular weight of 1877.75 g/mol, XLogP of 5.06, 50 rotatable bonds, 15 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[[1-[2-[2-[2-[2-[3-[4-amino-1-[(2R,4R,5R)-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enylamino]-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-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-(trioxidanylsulfanyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid is sourced from PubChem (CID 91457292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).