[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

C31H51N6O16P3S — CID 58975427

About [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

[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 (PubChem CID 58975427) has the molecular formula C31H51N6O16P3S and a molecular weight of 888.76 g/mol. Its IUPAC name is [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.

Molecular Properties

• Compound Name: [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
• PubChem CID: 58975427
• Molecular Formula: C31H51N6O16P3S
• Molecular Weight: 888.76 g/mol
• Exact Mass: 888.23
• IUPAC Name: [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
• SMILES: C=C1NC2CSC(CCCCC(=O)NCCCCCC(=O)NC/C=C/c3cn(C4COC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C4C)c(=O)[nH]c3=O)C2N1
• InChI: InChI=1S/C31H51N6O16P3S/c1-19-23(16-50-24(29(19)40)17-51-55(46,47)53-56(48,49)52-54(43,44)45)37-15-21(30(41)36-31(37)42)9-8-14-33-26(38)11-4-3-7-13-32-27(39)12-6-5-10-25-28-22(18-57-25)34-20(2)35-28/h8-9,15,19,22-25,28-29,34-35,40H,2-7,10-14,16-18H2,1H3,(H,32,39)(H,33,38)(H,46,47)(H,48,49)(H,36,41,42)(H2,43,44,45)/b9-8+
• InChIKey: CFMGTPSALSAYBK-CMDGGOBGSA-N
• XLogP: 0.70
• TPSA: 326.40 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 22
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	888.76
LogP ≤ 5	0.70
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [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?

The IUPAC name of [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) is [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.

What is the SMILES notation for [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?

The canonical SMILES for [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 is C=C1NC2CSC(CCCCC(=O)NCCCCCC(=O)NC/C=C/c3cn(C4COC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C4C)c(=O)[nH]c3=O)C2N1.

What is the InChIKey of [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?

The InChIKey is CFMGTPSALSAYBK-CMDGGOBGSA-N. The full InChI is InChI=1S/C31H51N6O16P3S/c1-19-23(16-50-24(29(19)40)17-51-55(46,47)53-56(48,49)52-54(43,44)45)37-15-21(30(41)36-31(37)42)9-8-14-33-26(38)11-4-3-7-13-32-27(39)12-6-5-10-25-28-22(18-57-25)34-20(2)35-28/h8-9,15,19,22-25,28-29,34-35,40H,2-7,10-14,16-18H2,1H3,(H,32,39)(H,33,38)(H,46,47)(H,48,49)(H,36,41,42)(H2,43,44,45)/b9-8+.

What are the key properties of [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?

[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 has a molecular weight of 888.76 g/mol, XLogP of 0.70, 22 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [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 is sourced from PubChem (CID 58975427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).