[(2R,3R)-3-[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[[(2R,3R)-3-[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[[(2R,3R)-3-[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[(2-methylpropan-2-yl)oxy]phosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methyl 6-hydroxyhexyl phosphate

C40H76N9O17P4- — CID 168820024

About [(2R,3R)-3-[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[[(2R,3R)-3-[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[[(2R,3R)-3-[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[(2-methylpropan-2-yl)oxy]phosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methyl 6-hydroxyhexyl phosphate

[(2R,3R)-3-[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[[(2R,3R)-3-[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[[(2R,3R)-3-[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[(2-methylpropan-2-yl)oxy]phosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methyl 6-hydroxyhexyl phosphate (PubChem CID 168820024) has the molecular formula C40H76N9O17P4- and a molecular weight of 1078.99 g/mol. Its IUPAC name is [(2R,3R)-3-[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[[(2R,3R)-3-[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[[(2R,3R)-3-[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[(2-methylpropan-2-yl)oxy]phosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methyl 6-hydroxyhexyl phosphate.

Molecular Properties

• Compound Name: [(2R,3R)-3-[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[[(2R,3R)-3-[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[[(2R,3R)-3-[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[(2-methylpropan-2-yl)oxy]phosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methyl 6-hydroxyhexyl phosphate
• PubChem CID: 168820024
• Molecular Formula: C40H76N9O17P4-
• Molecular Weight: 1078.99 g/mol
• Exact Mass: 1078.43
• IUPAC Name: [(2R,3R)-3-[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[[(2R,3R)-3-[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[[(2R,3R)-3-[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[(2-methylpropan-2-yl)oxy]phosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methyl 6-hydroxyhexyl phosphate
• SMILES: CN1CCN(C)C1=NP(=O)(OC[C@H]1OCC[C@H]1OP(=O)(N=C1N(C)CCN1C)OC[C@H]1OCC[C@H]1OP(=O)(N=C1N(C)CCN1C)OC(C)(C)C)O[C@@H]1CCO[C@@H]1COP(=O)([O-])OCCCCCCO
• InChI: InChI=1S/C40H77N9O17P4/c1-40(2,3)66-69(53,43-39-48(8)21-22-49(39)9)65-33-16-27-57-35(33)29-61-67(51,41-37-44(4)17-18-45(37)5)63-31-14-25-56-34(31)28-60-68(52,42-38-46(6)19-20-47(38)7)64-32-15-26-58-36(32)30-62-70(54,55)59-24-13-11-10-12-23-50/h31-36,50H,10-30H2,1-9H3,(H,54,55)/p-1/t31-,32-,33-,34-,35-,36-,67?,68?,69?/m1/s1
• InChIKey: TWKYKDCQFKQDEU-XXULREOTSA-M
• XLogP: 3.44
• TPSA: 269.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 26
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1078.99
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-3-[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[[(2R,3R)-3-[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[[(2R,3R)-3-[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[(2-methylpropan-2-yl)oxy]phosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methyl 6-hydroxyhexyl phosphate?

The IUPAC name of [(2R,3R)-3-[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[[(2R,3R)-3-[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[[(2R,3R)-3-[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[(2-methylpropan-2-yl)oxy]phosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methyl 6-hydroxyhexyl phosphate (CID 168820024) is [(2R,3R)-3-[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[[(2R,3R)-3-[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[[(2R,3R)-3-[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[(2-methylpropan-2-yl)oxy]phosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methyl 6-hydroxyhexyl phosphate.

What is the SMILES notation for [(2R,3R)-3-[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[[(2R,3R)-3-[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[[(2R,3R)-3-[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[(2-methylpropan-2-yl)oxy]phosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methyl 6-hydroxyhexyl phosphate?

The canonical SMILES for [(2R,3R)-3-[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[[(2R,3R)-3-[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[[(2R,3R)-3-[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[(2-methylpropan-2-yl)oxy]phosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methyl 6-hydroxyhexyl phosphate is CN1CCN(C)C1=NP(=O)(OC[C@H]1OCC[C@H]1OP(=O)(N=C1N(C)CCN1C)OC[C@H]1OCC[C@H]1OP(=O)(N=C1N(C)CCN1C)OC(C)(C)C)O[C@@H]1CCO[C@@H]1COP(=O)([O-])OCCCCCCO.

What is the InChIKey of [(2R,3R)-3-[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[[(2R,3R)-3-[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[[(2R,3R)-3-[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[(2-methylpropan-2-yl)oxy]phosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methyl 6-hydroxyhexyl phosphate?

The InChIKey is TWKYKDCQFKQDEU-XXULREOTSA-M. The full InChI is InChI=1S/C40H77N9O17P4/c1-40(2,3)66-69(53,43-39-48(8)21-22-49(39)9)65-33-16-27-57-35(33)29-61-67(51,41-37-44(4)17-18-45(37)5)63-31-14-25-56-34(31)28-60-68(52,42-38-46(6)19-20-47(38)7)64-32-15-26-58-36(32)30-62-70(54,55)59-24-13-11-10-12-23-50/h31-36,50H,10-30H2,1-9H3,(H,54,55)/p-1/t31-,32-,33-,34-,35-,36-,67?,68?,69?/m1/s1.

What are the key properties of [(2R,3R)-3-[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[[(2R,3R)-3-[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[[(2R,3R)-3-[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[(2-methylpropan-2-yl)oxy]phosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methyl 6-hydroxyhexyl phosphate?

[(2R,3R)-3-[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[[(2R,3R)-3-[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[[(2R,3R)-3-[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[(2-methylpropan-2-yl)oxy]phosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methyl 6-hydroxyhexyl phosphate has a molecular weight of 1078.99 g/mol, XLogP of 3.44, 26 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R)-3-[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[[(2R,3R)-3-[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[[(2R,3R)-3-[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[(2-methylpropan-2-yl)oxy]phosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methyl 6-hydroxyhexyl phosphate is sourced from PubChem (CID 168820024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).