[[[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

C32H50N7O19P3-4 — CID 171323276

About [[[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

[[[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 (PubChem CID 171323276) has the molecular formula C32H50N7O19P3-4 and a molecular weight of 929.70 g/mol. Its IUPAC name is [[[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.

Molecular Properties

• Compound Name: [[[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
• PubChem CID: 171323276
• Molecular Formula: C32H50N7O19P3-4
• Molecular Weight: 929.70 g/mol
• Exact Mass: 929.24
• IUPAC Name: [[[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
• SMILES: CC1NC(=O)NC1CCCCCC(=O)NCCCCCC(=O)NCCCC(=O)NCC=Cc1cn(C2OC(COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])C(O)C2O)c(=O)[nH]c1=O
• InChI: InChI=1S/C32H54N7O19P3/c1-20-22(37-31(46)36-20)11-4-2-5-12-24(40)33-15-7-3-6-13-25(41)35-17-9-14-26(42)34-16-8-10-21-18-39(32(47)38-29(21)45)30-28(44)27(43)23(56-30)19-55-60(51,52)58-61(53,54)57-59(48,49)50/h8,10,18,20,22-23,27-28,30,43-44H,2-7,9,11-17,19H2,1H3,(H,33,40)(H,34,42)(H,35,41)(H,51,52)(H,53,54)(H2,36,37,46)(H,38,45,47)(H2,48,49,50)/p-4
• InChIKey: ZMYDZVHRWWJXCJ-UHFFFAOYSA-J
• XLogP: -3.31
• TPSA: 404.12 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 27
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	929.70
LogP ≤ 5	-3.31
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

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 [[[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?

The IUPAC name of [[[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) is [[[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.

What is the SMILES notation for [[[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?

The canonical SMILES for [[[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 is CC1NC(=O)NC1CCCCCC(=O)NCCCCCC(=O)NCCCC(=O)NCC=Cc1cn(C2OC(COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])C(O)C2O)c(=O)[nH]c1=O.

What is the InChIKey of [[[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?

The InChIKey is ZMYDZVHRWWJXCJ-UHFFFAOYSA-J. The full InChI is InChI=1S/C32H54N7O19P3/c1-20-22(37-31(46)36-20)11-4-2-5-12-24(40)33-15-7-3-6-13-25(41)35-17-9-14-26(42)34-16-8-10-21-18-39(32(47)38-29(21)45)30-28(44)27(43)23(56-30)19-55-60(51,52)58-61(53,54)57-59(48,49)50/h8,10,18,20,22-23,27-28,30,43-44H,2-7,9,11-17,19H2,1H3,(H,33,40)(H,34,42)(H,35,41)(H,51,52)(H,53,54)(H2,36,37,46)(H,38,45,47)(H2,48,49,50)/p-4.

What are the key properties of [[[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?

[[[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 has a molecular weight of 929.70 g/mol, XLogP of -3.31, 27 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [[[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 is sourced from PubChem (CID 171323276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).