3-[2-ethylidene-6-[6-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2S,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyhexylcarbamoyl]-3,3-dimethyl-4-(3-sulfopropoxycarbonyl)indol-1-yl]propane-1-sulfonic acid

C36H58N4O32P6S2 — CID 123831950

IUPAC3-[2-ethylidene-6-[6-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2S,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyhexylcarbamoyl]-3,3-dimethyl-4-(3-sulfopropoxycarbonyl)indol-1-yl]propane-1-sulfonic acid
SMILESCC=C1N(CCCS(=O)(=O)O)c2cc(C(=O)NCCCCCCOP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]3O[C@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3O)cc(C(=O)OCCCS(=O)(=O)O)c2C1(C)C
InChIInChI=1S/C36H58N4O32P6S2/c1-5-29-36(3,4)31-25(34(44)64-14-11-17-80(61,62)63)18-24(19-26(31)39(29)13-10-16-79(58,59)60)33(43)37-12-8-6-7-9-15-65-73(46,47)68-75(50,51)70-77(54,55)72-78(56,57)71-76(52,53)69-74(48,49)66-22-28-27(41)20-30(67-28)40-21-23(2)32(42)38-35(40)45/h5,18-19,21,27-28,30,41H,6-17,20,22H2,1-4H3,(H,37,43)(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,38,42,45)(H,58,59,60)(H,61,62,63)/t27-,28-,30-/m0/s1
InChIKeyOONAHTBFNBCAFB-XEVVZDEMSA-N
MW1308.83 g/mol
LogP2.92
Rot. Bonds32

About 3-[2-ethylidene-6-[6-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2S,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyhexylcarbamoyl]-3,3-dimethyl-4-(3-sulfopropoxycarbonyl)indol-1-yl]propane-1-sulfonic acid

3-[2-ethylidene-6-[6-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2S,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyhexylcarbamoyl]-3,3-dimethyl-4-(3-sulfopropoxycarbonyl)indol-1-yl]propane-1-sulfonic acid (PubChem CID 123831950) has the molecular formula C36H58N4O32P6S2 and a molecular weight of 1308.83 g/mol. Its IUPAC name is 3-[2-ethylidene-6-[6-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2S,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyhexylcarbamoyl]-3,3-dimethyl-4-(3-sulfopropoxycarbonyl)indol-1-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[2-ethylidene-6-[6-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2S,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyhexylcarbamoyl]-3,3-dimethyl-4-(3-sulfopropoxycarbonyl)indol-1-yl]propane-1-sulfonic acid
PubChem CID123831950
Molecular FormulaC36H58N4O32P6S2
Molecular Weight1308.83 g/mol
Exact Mass1308.09
IUPAC Name3-[2-ethylidene-6-[6-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2S,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyhexylcarbamoyl]-3,3-dimethyl-4-(3-sulfopropoxycarbonyl)indol-1-yl]propane-1-sulfonic acid
SMILESCC=C1N(CCCS(=O)(=O)O)c2cc(C(=O)NCCCCCCOP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]3O[C@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3O)cc(C(=O)OCCCS(=O)(=O)O)c2C1(C)C
InChIInChI=1S/C36H58N4O32P6S2/c1-5-29-36(3,4)31-25(34(44)64-14-11-17-80(61,62)63)18-24(19-26(31)39(29)13-10-16-79(58,59)60)33(43)37-12-8-6-7-9-15-65-73(46,47)68-75(50,51)70-77(54,55)72-78(56,57)71-76(52,53)69-74(48,49)66-22-28-27(41)20-30(67-28)40-21-23(2)32(42)38-35(40)45/h5,18-19,21,27-28,30,41H,6-17,20,22H2,1-4H3,(H,37,43)(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,38,42,45)(H,58,59,60)(H,61,62,63)/t27-,28-,30-/m0/s1
InChIKeyOONAHTBFNBCAFB-XEVVZDEMSA-N
XLogP2.92
TPSA540.11 Ų
H-Bond Donors11
H-Bond Acceptors26
Rotatable Bonds32
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001308.83
LogP ≤ 52.92
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-[2-ethylidene-6-[6-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2S,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyhexylcarbamoyl]-3,3-dimethyl-4-(3-sulfopropoxycarbonyl)indol-1-yl]propane-1-sulfonic acid with MolForge

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Related Compounds

[6-aminohexoxy(hydroxy)phosphoryl] [hydroxy-[hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl] hydrogen phosphate
CID 89021786
[6-(4-azidobutanoylamino)hexoxy-hydroxyphosphoryl] [hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2S,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate
CID 174331815
[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] pentyl hydrogen phosphate
CID 175676040
[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] propyl hydrogen phosphate
CID 88558513
[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo(1,3-15N2)pyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
CID 169494030
[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate;methane
CID 159476288
(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
[(2S,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate
CID 92974145
[[(2R,3S,5R)-5-[5-[2-[6-(6-aminohexanoylamino)hexylamino]-2-oxoethyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 11216354
[6-[3-[2-(4-ethyltriazol-1-yl)ethoxy]propanoylamino]hexoxy-hydroxyphosphoryl] [hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate
CID 160858208
bis[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate
CID 3035025
[(2R,3S,5R)-2-[[6-[[(2S)-2-amino-3-hydroxypropanoyl]amino]hexoxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] [(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
CID 102157111

Frequently Asked Questions

What is the IUPAC name of 3-[2-ethylidene-6-[6-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2S,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyhexylcarbamoyl]-3,3-dimethyl-4-(3-sulfopropoxycarbonyl)indol-1-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[2-ethylidene-6-[6-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2S,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyhexylcarbamoyl]-3,3-dimethyl-4-(3-sulfopropoxycarbonyl)indol-1-yl]propane-1-sulfonic acid (CID 123831950) is 3-[2-ethylidene-6-[6-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2S,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyhexylcarbamoyl]-3,3-dimethyl-4-(3-sulfopropoxycarbonyl)indol-1-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[2-ethylidene-6-[6-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2S,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyhexylcarbamoyl]-3,3-dimethyl-4-(3-sulfopropoxycarbonyl)indol-1-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[2-ethylidene-6-[6-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2S,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyhexylcarbamoyl]-3,3-dimethyl-4-(3-sulfopropoxycarbonyl)indol-1-yl]propane-1-sulfonic acid is CC=C1N(CCCS(=O)(=O)O)c2cc(C(=O)NCCCCCCOP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]3O[C@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3O)cc(C(=O)OCCCS(=O)(=O)O)c2C1(C)C.
What is the InChIKey of 3-[2-ethylidene-6-[6-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2S,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyhexylcarbamoyl]-3,3-dimethyl-4-(3-sulfopropoxycarbonyl)indol-1-yl]propane-1-sulfonic acid?
The InChIKey is OONAHTBFNBCAFB-XEVVZDEMSA-N. The full InChI is InChI=1S/C36H58N4O32P6S2/c1-5-29-36(3,4)31-25(34(44)64-14-11-17-80(61,62)63)18-24(19-26(31)39(29)13-10-16-79(58,59)60)33(43)37-12-8-6-7-9-15-65-73(46,47)68-75(50,51)70-77(54,55)72-78(56,57)71-76(52,53)69-74(48,49)66-22-28-27(41)20-30(67-28)40-21-23(2)32(42)38-35(40)45/h5,18-19,21,27-28,30,41H,6-17,20,22H2,1-4H3,(H,37,43)(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,38,42,45)(H,58,59,60)(H,61,62,63)/t27-,28-,30-/m0/s1.
What are the key properties of 3-[2-ethylidene-6-[6-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2S,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyhexylcarbamoyl]-3,3-dimethyl-4-(3-sulfopropoxycarbonyl)indol-1-yl]propane-1-sulfonic acid?
3-[2-ethylidene-6-[6-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2S,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyhexylcarbamoyl]-3,3-dimethyl-4-(3-sulfopropoxycarbonyl)indol-1-yl]propane-1-sulfonic acid has a molecular weight of 1308.83 g/mol, XLogP of 2.92, 32 rotatable bonds, 11 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-ethylidene-6-[6-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2S,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyhexylcarbamoyl]-3,3-dimethyl-4-(3-sulfopropoxycarbonyl)indol-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 123831950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).