2-[6-[2-[[4-[[6-[[(E)-3-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]amino]-6-oxohexyl]amino]-4-oxobutyl]amino]ethoxy]-2-oxochromen-3-yl]-1,3-benzothiazole-6-sulfonic acid

C40H49N6O23P3S2 — CID 121487609

IUPAC2-[6-[2-[[4-[[6-[[(E)-3-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]amino]-6-oxohexyl]amino]-4-oxobutyl]amino]ethoxy]-2-oxochromen-3-yl]-1,3-benzothiazole-6-sulfonic acid
SMILESO=C(CCCCCNC(=O)CCCNCCOc1ccc2oc(=O)c(-c3nc4ccc(S(=O)(=O)O)cc4s3)cc2c1)NC/C=C/c1cn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O
InChIInChI=1S/C40H49N6O23P3S2/c47-32(43-15-4-6-23-21-46(40(53)45-36(23)51)38-35(50)34(49)30(66-38)22-65-71(57,58)69-72(59,60)68-70(54,55)56)7-2-1-3-14-42-33(48)8-5-13-41-16-17-64-25-9-12-29-24(18-25)19-27(39(52)67-29)37-44-28-11-10-26(74(61,62)63)20-31(28)73-37/h4,6,9-12,18-21,30,34-35,38,41,49-50H,1-3,5,7-8,13-17,22H2,(H,42,48)(H,43,47)(H,57,58)(H,59,60)(H,45,51,53)(H2,54,55,56)(H,61,62,63)/b6-4+/t30-,34-,35-,38-/m1/s1
InChIKeyLHFGZUWVAWPVIY-OUWUQVNASA-N
MW1138.91 g/mol
LogP1.38
Rot. Bonds27

About 2-[6-[2-[[4-[[6-[[(E)-3-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]amino]-6-oxohexyl]amino]-4-oxobutyl]amino]ethoxy]-2-oxochromen-3-yl]-1,3-benzothiazole-6-sulfonic acid

2-[6-[2-[[4-[[6-[[(E)-3-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]amino]-6-oxohexyl]amino]-4-oxobutyl]amino]ethoxy]-2-oxochromen-3-yl]-1,3-benzothiazole-6-sulfonic acid (PubChem CID 121487609) has the molecular formula C40H49N6O23P3S2 and a molecular weight of 1138.91 g/mol. Its IUPAC name is 2-[6-[2-[[4-[[6-[[(E)-3-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]amino]-6-oxohexyl]amino]-4-oxobutyl]amino]ethoxy]-2-oxochromen-3-yl]-1,3-benzothiazole-6-sulfonic acid.

Molecular Properties

Compound Name2-[6-[2-[[4-[[6-[[(E)-3-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]amino]-6-oxohexyl]amino]-4-oxobutyl]amino]ethoxy]-2-oxochromen-3-yl]-1,3-benzothiazole-6-sulfonic acid
PubChem CID121487609
Molecular FormulaC40H49N6O23P3S2
Molecular Weight1138.91 g/mol
Exact Mass1138.15
IUPAC Name2-[6-[2-[[4-[[6-[[(E)-3-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]amino]-6-oxohexyl]amino]-4-oxobutyl]amino]ethoxy]-2-oxochromen-3-yl]-1,3-benzothiazole-6-sulfonic acid
SMILESO=C(CCCCCNC(=O)CCCNCCOc1ccc2oc(=O)c(-c3nc4ccc(S(=O)(=O)O)cc4s3)cc2c1)NC/C=C/c1cn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O
InChIInChI=1S/C40H49N6O23P3S2/c47-32(43-15-4-6-23-21-46(40(53)45-36(23)51)38-35(50)34(49)30(66-38)22-65-71(57,58)69-72(59,60)68-70(54,55)56)7-2-1-3-14-42-33(48)8-5-13-41-16-17-64-25-9-12-29-24(18-25)19-27(39(52)67-29)37-44-28-11-10-26(74(61,62)63)20-31(28)73-37/h4,6,9-12,18-21,30,34-35,38,41,49-50H,1-3,5,7-8,13-17,22H2,(H,42,48)(H,43,47)(H,57,58)(H,59,60)(H,45,51,53)(H2,54,55,56)(H,61,62,63)/b6-4+/t30-,34-,35-,38-/m1/s1
InChIKeyLHFGZUWVAWPVIY-OUWUQVNASA-N
XLogP1.38
TPSA441.30 Ų
H-Bond Donors11
H-Bond Acceptors22
Rotatable Bonds27
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001138.91
LogP ≤ 51.38
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze 2-[6-[2-[[4-[[6-[[(E)-3-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]amino]-6-oxohexyl]amino]-4-oxobutyl]amino]ethoxy]-2-oxochromen-3-yl]-1,3-benzothiazole-6-sulfonic acid with MolForge

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Related Compounds

[[(2R,3R,5R)-5-[5-[(E)-3-[6-[5-[(3aR,4R,6aS)-4-methyl-2-oxo-3,3a,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 89330677
2-[3-[1-[6-[[(E)-3-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
CID 171363548
1-[6-[[(E)-3-[1-[3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]amino]-6-oxohexyl]-2-[3-(1-ethyl-5-methoxycarbonylpyridin-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid
CID 161381786
2-[3-[1-[6-[3-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate
CID 171337520
[[[3,4-dihydroxy-5-[5-[3-[4-[6-[6-(5-methyl-2-oxoimidazolidin-4-yl)hexanoylamino]hexanoylamino]butanoylamino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
CID 171323276
potassium [[(2R,3S,4R,5R)-5-[5-[(E)-3-aminoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 71721804
[[5-(5-formyl-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 23448712
[[(2R,3S,5R)-5-[5-[(E)-3-[8-[(4-azido-2,3,5,6-tetrafluorobenzoyl)amino]octanoylamino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 121487756
[hydroxy-[[3-hydroxy-4-methyl-5-[5-[(E)-3-[6-[5-(2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
CID 58975427
[[(2R,3S,4R,5R)-5-[5-[(E)-3-aminoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;tris(N,N-diethylethanamine)
CID 121487610
[[(2R,3R,5R)-5-[5-[3-[6-[6-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]hexanoylamino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R)-4-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 136651199
CID 87413702
CID 87413702

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-[[4-[[6-[[(E)-3-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]amino]-6-oxohexyl]amino]-4-oxobutyl]amino]ethoxy]-2-oxochromen-3-yl]-1,3-benzothiazole-6-sulfonic acid?
The IUPAC name of 2-[6-[2-[[4-[[6-[[(E)-3-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]amino]-6-oxohexyl]amino]-4-oxobutyl]amino]ethoxy]-2-oxochromen-3-yl]-1,3-benzothiazole-6-sulfonic acid (CID 121487609) is 2-[6-[2-[[4-[[6-[[(E)-3-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]amino]-6-oxohexyl]amino]-4-oxobutyl]amino]ethoxy]-2-oxochromen-3-yl]-1,3-benzothiazole-6-sulfonic acid.
What is the SMILES notation for 2-[6-[2-[[4-[[6-[[(E)-3-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]amino]-6-oxohexyl]amino]-4-oxobutyl]amino]ethoxy]-2-oxochromen-3-yl]-1,3-benzothiazole-6-sulfonic acid?
The canonical SMILES for 2-[6-[2-[[4-[[6-[[(E)-3-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]amino]-6-oxohexyl]amino]-4-oxobutyl]amino]ethoxy]-2-oxochromen-3-yl]-1,3-benzothiazole-6-sulfonic acid is O=C(CCCCCNC(=O)CCCNCCOc1ccc2oc(=O)c(-c3nc4ccc(S(=O)(=O)O)cc4s3)cc2c1)NC/C=C/c1cn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O.
What is the InChIKey of 2-[6-[2-[[4-[[6-[[(E)-3-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]amino]-6-oxohexyl]amino]-4-oxobutyl]amino]ethoxy]-2-oxochromen-3-yl]-1,3-benzothiazole-6-sulfonic acid?
The InChIKey is LHFGZUWVAWPVIY-OUWUQVNASA-N. The full InChI is InChI=1S/C40H49N6O23P3S2/c47-32(43-15-4-6-23-21-46(40(53)45-36(23)51)38-35(50)34(49)30(66-38)22-65-71(57,58)69-72(59,60)68-70(54,55)56)7-2-1-3-14-42-33(48)8-5-13-41-16-17-64-25-9-12-29-24(18-25)19-27(39(52)67-29)37-44-28-11-10-26(74(61,62)63)20-31(28)73-37/h4,6,9-12,18-21,30,34-35,38,41,49-50H,1-3,5,7-8,13-17,22H2,(H,42,48)(H,43,47)(H,57,58)(H,59,60)(H,45,51,53)(H2,54,55,56)(H,61,62,63)/b6-4+/t30-,34-,35-,38-/m1/s1.
What are the key properties of 2-[6-[2-[[4-[[6-[[(E)-3-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]amino]-6-oxohexyl]amino]-4-oxobutyl]amino]ethoxy]-2-oxochromen-3-yl]-1,3-benzothiazole-6-sulfonic acid?
2-[6-[2-[[4-[[6-[[(E)-3-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]amino]-6-oxohexyl]amino]-4-oxobutyl]amino]ethoxy]-2-oxochromen-3-yl]-1,3-benzothiazole-6-sulfonic acid has a molecular weight of 1138.91 g/mol, XLogP of 1.38, 27 rotatable bonds, 11 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-[[4-[[6-[[(E)-3-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]amino]-6-oxohexyl]amino]-4-oxobutyl]amino]ethoxy]-2-oxochromen-3-yl]-1,3-benzothiazole-6-sulfonic acid is sourced from PubChem (CID 121487609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).