[[(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

C29H47N6O18P3S — CID 89330677

IUPAC[[(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
SMILESC[C@]1(CCCCC(=O)NCCCCCC(=O)NC/C=C/c2cn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H](O)C3O)c(=O)[nH]c2=O)SC[C@H]2NC(=O)N[C@H]21
InChIInChI=1S/C29H47N6O18P3S/c1-29(24-18(16-57-29)32-27(41)33-24)11-5-4-10-21(37)30-12-6-2-3-9-20(36)31-13-7-8-17-14-35(28(42)34-25(17)40)26-23(39)22(38)19(51-26)15-50-55(46,47)53-56(48,49)52-54(43,44)45/h7-8,14,18-19,22-24,26,38-39H,2-6,9-13,15-16H2,1H3,(H,30,37)(H,31,36)(H,46,47)(H,48,49)(H2,32,33,41)(H,34,40,42)(H2,43,44,45)/b8-7+/t18-,19-,22+,23?,24-,26-,29-/m1/s1
InChIKeyIMGMUNSHGDHRPI-VXNJSXONSA-N
MW892.71 g/mol
LogP-0.58
Rot. Bonds22

About [[(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

[[(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 (PubChem CID 89330677) has the molecular formula C29H47N6O18P3S and a molecular weight of 892.71 g/mol. Its IUPAC name is [[(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.

Molecular Properties

Compound Name[[(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
PubChem CID89330677
Molecular FormulaC29H47N6O18P3S
Molecular Weight892.71 g/mol
Exact Mass892.19
IUPAC Name[[(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
SMILESC[C@]1(CCCCC(=O)NCCCCCC(=O)NC/C=C/c2cn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H](O)C3O)c(=O)[nH]c2=O)SC[C@H]2NC(=O)N[C@H]21
InChIInChI=1S/C29H47N6O18P3S/c1-29(24-18(16-57-29)32-27(41)33-24)11-5-4-10-21(37)30-12-6-2-3-9-20(36)31-13-7-8-17-14-35(28(42)34-25(17)40)26-23(39)22(38)19(51-26)15-50-55(46,47)53-56(48,49)52-54(43,44)45/h7-8,14,18-19,22-24,26,38-39H,2-6,9-13,15-16H2,1H3,(H,30,37)(H,31,36)(H,46,47)(H,48,49)(H2,32,33,41)(H,34,40,42)(H2,43,44,45)/b8-7+/t18-,19-,22+,23?,24-,26-,29-/m1/s1
InChIKeyIMGMUNSHGDHRPI-VXNJSXONSA-N
XLogP-0.58
TPSA363.70 Ų
H-Bond Donors11
H-Bond Acceptors16
Rotatable Bonds22
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500892.71
LogP ≤ 5-0.58
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [[(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 with MolForge

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Related Compounds

[[(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
[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
[[[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
[[(2S,5R)-5-[2,4-dioxo-5-[(E)-3-[4-[4-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)butanoylamino]butanoylamino]prop-1-enyl]pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 101220273
[[(2R,3S,5R)-5-[5-[(E)-3-(6-aminohexanoylamino)prop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 101078093
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
[[(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
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
CID 87413702
CID 87413702
[[5-(5-formyl-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 23448712
[[(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
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

Frequently Asked Questions

What is the IUPAC name of [[(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?
The IUPAC name of [[(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) is [[(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.
What is the SMILES notation for [[(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?
The canonical SMILES for [[(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 is C[C@]1(CCCCC(=O)NCCCCCC(=O)NC/C=C/c2cn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H](O)C3O)c(=O)[nH]c2=O)SC[C@H]2NC(=O)N[C@H]21.
What is the InChIKey of [[(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?
The InChIKey is IMGMUNSHGDHRPI-VXNJSXONSA-N. The full InChI is InChI=1S/C29H47N6O18P3S/c1-29(24-18(16-57-29)32-27(41)33-24)11-5-4-10-21(37)30-12-6-2-3-9-20(36)31-13-7-8-17-14-35(28(42)34-25(17)40)26-23(39)22(38)19(51-26)15-50-55(46,47)53-56(48,49)52-54(43,44)45/h7-8,14,18-19,22-24,26,38-39H,2-6,9-13,15-16H2,1H3,(H,30,37)(H,31,36)(H,46,47)(H,48,49)(H2,32,33,41)(H,34,40,42)(H2,43,44,45)/b8-7+/t18-,19-,22+,23?,24-,26-,29-/m1/s1.
What are the key properties of [[(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?
[[(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 has a molecular weight of 892.71 g/mol, XLogP of -0.58, 22 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [[(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 is sourced from PubChem (CID 89330677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).