2-[3-[3-[6-[2-[[hydroxy-[[hydroxy-[[hydroxy-[[hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]methyl]phosphoryl]methyl]phosphoryl]methyl]phosphoryl]amino]ethylamino]-6-oxohexyl]-3-methyl-1-(3-sulfopropyl)-5-(trioxidanylsulfanyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid

C49H73N6O26P4S4+ — CID 90802134

IUPAC2-[3-[3-[6-[2-[[hydroxy-[[hydroxy-[[hydroxy-[[hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]methyl]phosphoryl]methyl]phosphoryl]methyl]phosphoryl]amino]ethylamino]-6-oxohexyl]-3-methyl-1-(3-sulfopropyl)-5-(trioxidanylsulfanyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
SMILESCc1cn([C@H]2CC(O)[C@@H](COP(=O)(O)CP(=O)(O)CP(=O)(O)CP(=O)(O)NCCNC(=O)CCCCCC3(C)C(=CC=CC4=[N+](CCCS(=O)(=O)O)c5ccc(S(=O)(=O)O)cc5C4(C)C)N(CCCS(=O)(=O)O)c4ccc(SOOO)cc43)O2)c(=O)[nH]c1=O
InChIInChI=1S/C49H72N6O26P4S4/c1-33-28-55(47(59)52-46(33)58)45-27-40(56)41(79-45)29-78-85(67,68)32-83(63,64)30-82(61,62)31-84(65,66)51-20-19-50-44(57)13-6-5-7-18-49(4)37-25-34(86-81-80-60)14-16-39(37)54(22-10-24-88(72,73)74)43(49)12-8-11-42-48(2,3)36-26-35(89(75,76)77)15-17-38(36)53(42)21-9-23-87(69,70)71/h8,11-12,14-17,25-26,28,40-41,45,56H,5-7,9-10,13,18-24,27,29-32H2,1-4H3,(H10-,50,51,52,57,58,59,60,61,62,63,64,65,66,67,68,69,70,71,72,73,74,75,76,77)/p+1/t40?,41-,45-,49?/m1/s1
InChIKeyCOHUBLUMHPYXLS-YPSSFIJASA-O
MW1414.30 g/mol
LogP4.48
Rot. Bonds34

About 2-[3-[3-[6-[2-[[hydroxy-[[hydroxy-[[hydroxy-[[hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]methyl]phosphoryl]methyl]phosphoryl]methyl]phosphoryl]amino]ethylamino]-6-oxohexyl]-3-methyl-1-(3-sulfopropyl)-5-(trioxidanylsulfanyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid

2-[3-[3-[6-[2-[[hydroxy-[[hydroxy-[[hydroxy-[[hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]methyl]phosphoryl]methyl]phosphoryl]methyl]phosphoryl]amino]ethylamino]-6-oxohexyl]-3-methyl-1-(3-sulfopropyl)-5-(trioxidanylsulfanyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid (PubChem CID 90802134) has the molecular formula C49H73N6O26P4S4+ and a molecular weight of 1414.30 g/mol. Its IUPAC name is 2-[3-[3-[6-[2-[[hydroxy-[[hydroxy-[[hydroxy-[[hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]methyl]phosphoryl]methyl]phosphoryl]methyl]phosphoryl]amino]ethylamino]-6-oxohexyl]-3-methyl-1-(3-sulfopropyl)-5-(trioxidanylsulfanyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid.

Molecular Properties

Compound Name2-[3-[3-[6-[2-[[hydroxy-[[hydroxy-[[hydroxy-[[hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]methyl]phosphoryl]methyl]phosphoryl]methyl]phosphoryl]amino]ethylamino]-6-oxohexyl]-3-methyl-1-(3-sulfopropyl)-5-(trioxidanylsulfanyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
PubChem CID90802134
Molecular FormulaC49H73N6O26P4S4+
Molecular Weight1414.30 g/mol
Exact Mass1413.24
IUPAC Name2-[3-[3-[6-[2-[[hydroxy-[[hydroxy-[[hydroxy-[[hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]methyl]phosphoryl]methyl]phosphoryl]methyl]phosphoryl]amino]ethylamino]-6-oxohexyl]-3-methyl-1-(3-sulfopropyl)-5-(trioxidanylsulfanyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
SMILESCc1cn([C@H]2CC(O)[C@@H](COP(=O)(O)CP(=O)(O)CP(=O)(O)CP(=O)(O)NCCNC(=O)CCCCCC3(C)C(=CC=CC4=[N+](CCCS(=O)(=O)O)c5ccc(S(=O)(=O)O)cc5C4(C)C)N(CCCS(=O)(=O)O)c4ccc(SOOO)cc43)O2)c(=O)[nH]c1=O
InChIInChI=1S/C49H72N6O26P4S4/c1-33-28-55(47(59)52-46(33)58)45-27-40(56)41(79-45)29-78-85(67,68)32-83(63,64)30-82(61,62)31-84(65,66)51-20-19-50-44(57)13-6-5-7-18-49(4)37-25-34(86-81-80-60)14-16-39(37)54(22-10-24-88(72,73)74)43(49)12-8-11-42-48(2,3)36-26-35(89(75,76)77)15-17-38(36)53(42)21-9-23-87(69,70)71/h8,11-12,14-17,25-26,28,40-41,45,56H,5-7,9-10,13,18-24,27,29-32H2,1-4H3,(H10-,50,51,52,57,58,59,60,61,62,63,64,65,66,67,68,69,70,71,72,73,74,75,76,77)/p+1/t40?,41-,45-,49?/m1/s1
InChIKeyCOHUBLUMHPYXLS-YPSSFIJASA-O
XLogP4.48
TPSA491.93 Ų
H-Bond Donors12
H-Bond Acceptors22
Rotatable Bonds34
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001414.30
LogP ≤ 54.48
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 2-[3-[3-[6-[2-[[hydroxy-[[hydroxy-[[hydroxy-[[hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]methyl]phosphoryl]methyl]phosphoryl]methyl]phosphoryl]amino]ethylamino]-6-oxohexyl]-3-methyl-1-(3-sulfopropyl)-5-(trioxidanylsulfanyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid with MolForge

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Related Compounds

(2E)-2-[(E)-3-[1-[6-[2-[2-[2-[2-[3-[3-[1-[(2R,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-3-methyl-3-(4-sulfobutyl)-1-(3-sulfopropyl)indole-5-sulfonic acid
CID 176519180
(2E)-2-[(E)-3-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-[9-[6-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyhexoxy]-6,9-dioxo-8-(sulfomethyl)nonyl]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid
CID 158019914
6-[2-[5-[1-[6-[3-[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-6-oxohexyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid
CID 91225222
(2Z)-3-[6-(3-aminopropylamino)-6-oxohexyl]-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid
CID 172653571
6-[(2E)-2-[(2E,4E)-5-[1-[6-[3-[1-[(2R,5S)-5-[(4,6-dihydroxy-4,6-dioxo-1,3,5,2,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-6-oxohexyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid
CID 58769673
2-[(3E)-3-[3,3-dimethyl-1-(2-sulfoethyl)-5-(trioxidanylsulfanyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
CID 59098575
bis([[[(2R,3R,5R)-5-[5-[(E)-3-(6-aminohexanoylamino)prop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate);(2E)-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-1-ethyl-2-[(E)-3-(1-ethyl-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl)prop-2-enylidene]-3-methylindole-5-sulfonate;(2E)-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-1-ethyl-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3-methylindole-5-sulfonate;(2E)-1-ethyl-2-[(E)-3-(1-ethyl-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl)prop-2-enylidene]-3-[4-[[6-[[(E)-3-[1-[(2R,4R,5R)-4-hydroxy-5-[[oxido-[oxido(phosphonatooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]amino]-6-oxohexyl]amino]-4-oxobutyl]-3-methylindole-5-sulfonate
CID 160710518
1-[6-(3-azidopropylamino)-6-oxohexyl]-2-[3-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-3-(4-sulfobutyl)indole-5-sulfonate
CID 164577106
(2Z)-2-[(2E,4E)-5-[1-[6-[2-(2-hydroxyethoxy)ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-1,3-bis(4-sulfobutyl)indole-5-sulfonic acid
CID 144720633
3-[3,3-dimethyl-2-[5-[3-methyl-3-[6-oxo-6-(prop-2-ynylamino)hexyl]-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-5-sulfoindol-1-ium-1-yl]propane-1-sulfonate
CID 172639544
(2E)-1-ethyl-2-[(2E,4E)-5-[1-[3-[5-[3-[1-[(2R,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynoxyamino]-5-oxopentyl]sulfanylpropyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid
CID 24815609
2-[3-[1-[6-[2-[[3-[3-[2-amino-7-[(2R,4R,5R)-4-(azidomethoxy)-5-[[hydroxy-[[hydroxy(phosphonomethyl)phosphoryl]methyl]phosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
CID 136510724

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[6-[2-[[hydroxy-[[hydroxy-[[hydroxy-[[hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]methyl]phosphoryl]methyl]phosphoryl]methyl]phosphoryl]amino]ethylamino]-6-oxohexyl]-3-methyl-1-(3-sulfopropyl)-5-(trioxidanylsulfanyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid?
The IUPAC name of 2-[3-[3-[6-[2-[[hydroxy-[[hydroxy-[[hydroxy-[[hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]methyl]phosphoryl]methyl]phosphoryl]methyl]phosphoryl]amino]ethylamino]-6-oxohexyl]-3-methyl-1-(3-sulfopropyl)-5-(trioxidanylsulfanyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid (CID 90802134) is 2-[3-[3-[6-[2-[[hydroxy-[[hydroxy-[[hydroxy-[[hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]methyl]phosphoryl]methyl]phosphoryl]methyl]phosphoryl]amino]ethylamino]-6-oxohexyl]-3-methyl-1-(3-sulfopropyl)-5-(trioxidanylsulfanyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid.
What is the SMILES notation for 2-[3-[3-[6-[2-[[hydroxy-[[hydroxy-[[hydroxy-[[hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]methyl]phosphoryl]methyl]phosphoryl]methyl]phosphoryl]amino]ethylamino]-6-oxohexyl]-3-methyl-1-(3-sulfopropyl)-5-(trioxidanylsulfanyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid?
The canonical SMILES for 2-[3-[3-[6-[2-[[hydroxy-[[hydroxy-[[hydroxy-[[hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]methyl]phosphoryl]methyl]phosphoryl]methyl]phosphoryl]amino]ethylamino]-6-oxohexyl]-3-methyl-1-(3-sulfopropyl)-5-(trioxidanylsulfanyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid is Cc1cn([C@H]2CC(O)[C@@H](COP(=O)(O)CP(=O)(O)CP(=O)(O)CP(=O)(O)NCCNC(=O)CCCCCC3(C)C(=CC=CC4=[N+](CCCS(=O)(=O)O)c5ccc(S(=O)(=O)O)cc5C4(C)C)N(CCCS(=O)(=O)O)c4ccc(SOOO)cc43)O2)c(=O)[nH]c1=O.
What is the InChIKey of 2-[3-[3-[6-[2-[[hydroxy-[[hydroxy-[[hydroxy-[[hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]methyl]phosphoryl]methyl]phosphoryl]methyl]phosphoryl]amino]ethylamino]-6-oxohexyl]-3-methyl-1-(3-sulfopropyl)-5-(trioxidanylsulfanyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid?
The InChIKey is COHUBLUMHPYXLS-YPSSFIJASA-O. The full InChI is InChI=1S/C49H72N6O26P4S4/c1-33-28-55(47(59)52-46(33)58)45-27-40(56)41(79-45)29-78-85(67,68)32-83(63,64)30-82(61,62)31-84(65,66)51-20-19-50-44(57)13-6-5-7-18-49(4)37-25-34(86-81-80-60)14-16-39(37)54(22-10-24-88(72,73)74)43(49)12-8-11-42-48(2,3)36-26-35(89(75,76)77)15-17-38(36)53(42)21-9-23-87(69,70)71/h8,11-12,14-17,25-26,28,40-41,45,56H,5-7,9-10,13,18-24,27,29-32H2,1-4H3,(H10-,50,51,52,57,58,59,60,61,62,63,64,65,66,67,68,69,70,71,72,73,74,75,76,77)/p+1/t40?,41-,45-,49?/m1/s1.
What are the key properties of 2-[3-[3-[6-[2-[[hydroxy-[[hydroxy-[[hydroxy-[[hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]methyl]phosphoryl]methyl]phosphoryl]methyl]phosphoryl]amino]ethylamino]-6-oxohexyl]-3-methyl-1-(3-sulfopropyl)-5-(trioxidanylsulfanyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid?
2-[3-[3-[6-[2-[[hydroxy-[[hydroxy-[[hydroxy-[[hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]methyl]phosphoryl]methyl]phosphoryl]methyl]phosphoryl]amino]ethylamino]-6-oxohexyl]-3-methyl-1-(3-sulfopropyl)-5-(trioxidanylsulfanyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid has a molecular weight of 1414.30 g/mol, XLogP of 4.48, 34 rotatable bonds, 12 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[6-[2-[[hydroxy-[[hydroxy-[[hydroxy-[[hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]methyl]phosphoryl]methyl]phosphoryl]methyl]phosphoryl]amino]ethylamino]-6-oxohexyl]-3-methyl-1-(3-sulfopropyl)-5-(trioxidanylsulfanyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid is sourced from PubChem (CID 90802134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).