[(2S)-4-[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[[(2S)-4-[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[[(2S)-4-[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[(2-methylpropan-2-yl)oxy]phosphoryl]morpholin-2-yl]methoxy]phosphoryl]morpholin-2-yl]methoxy]phosphoryl]morpholin-2-yl]methyl 6-hydroxyhexyl hydrogen phosphate

C40H80N12O14P4 — CID 168820093

IUPAC[(2S)-4-[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[[(2S)-4-[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[[(2S)-4-[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[(2-methylpropan-2-yl)oxy]phosphoryl]morpholin-2-yl]methoxy]phosphoryl]morpholin-2-yl]methoxy]phosphoryl]morpholin-2-yl]methyl 6-hydroxyhexyl hydrogen phosphate
SMILESCN1CCN(C)C1=NP(=O)(OC[C@@H]1CN(P(=O)(N=C2N(C)CCN2C)OC[C@@H]2CN(P(=O)(N=C3N(C)CCN3C)OC(C)(C)C)CCO2)CCO1)N1CCO[C@H](COP(=O)(O)OCCCCCCO)C1
InChIInChI=1S/C40H80N12O14P4/c1-40(2,3)66-69(56,43-39-48(8)18-19-49(39)9)52-22-27-60-35(30-52)32-64-67(54,41-37-44(4)14-15-45(37)5)50-20-25-59-34(28-50)31-63-68(55,42-38-46(6)16-17-47(38)7)51-21-26-61-36(29-51)33-65-70(57,58)62-24-13-11-10-12-23-53/h34-36,53H,10-33H2,1-9H3,(H,57,58)/t34-,35-,36-,67?,68?,69?/m0/s1
InChIKeyDEAODPYWGDHYTM-NUSYZBHKSA-N
MW1077.05 g/mol
LogP2.65
Rot. Bonds23

About [(2S)-4-[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[[(2S)-4-[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[[(2S)-4-[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[(2-methylpropan-2-yl)oxy]phosphoryl]morpholin-2-yl]methoxy]phosphoryl]morpholin-2-yl]methoxy]phosphoryl]morpholin-2-yl]methyl 6-hydroxyhexyl hydrogen phosphate

[(2S)-4-[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[[(2S)-4-[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[[(2S)-4-[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[(2-methylpropan-2-yl)oxy]phosphoryl]morpholin-2-yl]methoxy]phosphoryl]morpholin-2-yl]methoxy]phosphoryl]morpholin-2-yl]methyl 6-hydroxyhexyl hydrogen phosphate (PubChem CID 168820093) has the molecular formula C40H80N12O14P4 and a molecular weight of 1077.05 g/mol. Its IUPAC name is [(2S)-4-[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[[(2S)-4-[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[[(2S)-4-[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[(2-methylpropan-2-yl)oxy]phosphoryl]morpholin-2-yl]methoxy]phosphoryl]morpholin-2-yl]methoxy]phosphoryl]morpholin-2-yl]methyl 6-hydroxyhexyl hydrogen phosphate.

Molecular Properties

Compound Name[(2S)-4-[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[[(2S)-4-[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[[(2S)-4-[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[(2-methylpropan-2-yl)oxy]phosphoryl]morpholin-2-yl]methoxy]phosphoryl]morpholin-2-yl]methoxy]phosphoryl]morpholin-2-yl]methyl 6-hydroxyhexyl hydrogen phosphate
PubChem CID168820093
Molecular FormulaC40H80N12O14P4
Molecular Weight1077.05 g/mol
Exact Mass1076.49
IUPAC Name[(2S)-4-[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[[(2S)-4-[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[[(2S)-4-[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[(2-methylpropan-2-yl)oxy]phosphoryl]morpholin-2-yl]methoxy]phosphoryl]morpholin-2-yl]methoxy]phosphoryl]morpholin-2-yl]methyl 6-hydroxyhexyl hydrogen phosphate
SMILESCN1CCN(C)C1=NP(=O)(OC[C@@H]1CN(P(=O)(N=C2N(C)CCN2C)OC[C@@H]2CN(P(=O)(N=C3N(C)CCN3C)OC(C)(C)C)CCO2)CCO1)N1CCO[C@H](COP(=O)(O)OCCCCCCO)C1
InChIInChI=1S/C40H80N12O14P4/c1-40(2,3)66-69(56,43-39-48(8)18-19-49(39)9)52-22-27-60-35(30-52)32-64-67(54,41-37-44(4)14-15-45(37)5)50-20-25-59-34(28-50)31-63-68(55,42-38-46(6)16-17-47(38)7)51-21-26-61-36(29-51)33-65-70(57,58)62-24-13-11-10-12-23-53/h34-36,53H,10-33H2,1-9H3,(H,57,58)/t34-,35-,36-,67?,68?,69?/m0/s1
InChIKeyDEAODPYWGDHYTM-NUSYZBHKSA-N
XLogP2.65
TPSA248.82 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds23
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001077.05
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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'}

Analyze [(2S)-4-[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[[(2S)-4-[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[[(2S)-4-[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[(2-methylpropan-2-yl)oxy]phosphoryl]morpholin-2-yl]methoxy]phosphoryl]morpholin-2-yl]methoxy]phosphoryl]morpholin-2-yl]methyl 6-hydroxyhexyl hydrogen phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-4-[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[[(2S)-4-[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[[(2S)-4-[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[(2-methylpropan-2-yl)oxy]phosphoryl]morpholin-2-yl]methoxy]phosphoryl]morpholin-2-yl]methoxy]phosphoryl]morpholin-2-yl]methyl 6-hydroxyhexyl hydrogen phosphate?
The IUPAC name of [(2S)-4-[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[[(2S)-4-[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[[(2S)-4-[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[(2-methylpropan-2-yl)oxy]phosphoryl]morpholin-2-yl]methoxy]phosphoryl]morpholin-2-yl]methoxy]phosphoryl]morpholin-2-yl]methyl 6-hydroxyhexyl hydrogen phosphate (CID 168820093) is [(2S)-4-[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[[(2S)-4-[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[[(2S)-4-[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[(2-methylpropan-2-yl)oxy]phosphoryl]morpholin-2-yl]methoxy]phosphoryl]morpholin-2-yl]methoxy]phosphoryl]morpholin-2-yl]methyl 6-hydroxyhexyl hydrogen phosphate.
What is the SMILES notation for [(2S)-4-[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[[(2S)-4-[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[[(2S)-4-[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[(2-methylpropan-2-yl)oxy]phosphoryl]morpholin-2-yl]methoxy]phosphoryl]morpholin-2-yl]methoxy]phosphoryl]morpholin-2-yl]methyl 6-hydroxyhexyl hydrogen phosphate?
The canonical SMILES for [(2S)-4-[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[[(2S)-4-[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[[(2S)-4-[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[(2-methylpropan-2-yl)oxy]phosphoryl]morpholin-2-yl]methoxy]phosphoryl]morpholin-2-yl]methoxy]phosphoryl]morpholin-2-yl]methyl 6-hydroxyhexyl hydrogen phosphate is CN1CCN(C)C1=NP(=O)(OC[C@@H]1CN(P(=O)(N=C2N(C)CCN2C)OC[C@@H]2CN(P(=O)(N=C3N(C)CCN3C)OC(C)(C)C)CCO2)CCO1)N1CCO[C@H](COP(=O)(O)OCCCCCCO)C1.
What is the InChIKey of [(2S)-4-[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[[(2S)-4-[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[[(2S)-4-[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[(2-methylpropan-2-yl)oxy]phosphoryl]morpholin-2-yl]methoxy]phosphoryl]morpholin-2-yl]methoxy]phosphoryl]morpholin-2-yl]methyl 6-hydroxyhexyl hydrogen phosphate?
The InChIKey is DEAODPYWGDHYTM-NUSYZBHKSA-N. The full InChI is InChI=1S/C40H80N12O14P4/c1-40(2,3)66-69(56,43-39-48(8)18-19-49(39)9)52-22-27-60-35(30-52)32-64-67(54,41-37-44(4)14-15-45(37)5)50-20-25-59-34(28-50)31-63-68(55,42-38-46(6)16-17-47(38)7)51-21-26-61-36(29-51)33-65-70(57,58)62-24-13-11-10-12-23-53/h34-36,53H,10-33H2,1-9H3,(H,57,58)/t34-,35-,36-,67?,68?,69?/m0/s1.
What are the key properties of [(2S)-4-[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[[(2S)-4-[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[[(2S)-4-[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[(2-methylpropan-2-yl)oxy]phosphoryl]morpholin-2-yl]methoxy]phosphoryl]morpholin-2-yl]methoxy]phosphoryl]morpholin-2-yl]methyl 6-hydroxyhexyl hydrogen phosphate?
[(2S)-4-[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[[(2S)-4-[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[[(2S)-4-[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[(2-methylpropan-2-yl)oxy]phosphoryl]morpholin-2-yl]methoxy]phosphoryl]morpholin-2-yl]methoxy]phosphoryl]morpholin-2-yl]methyl 6-hydroxyhexyl hydrogen phosphate has a molecular weight of 1077.05 g/mol, XLogP of 2.65, 23 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[[(2S)-4-[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[[(2S)-4-[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[(2-methylpropan-2-yl)oxy]phosphoryl]morpholin-2-yl]methoxy]phosphoryl]morpholin-2-yl]methoxy]phosphoryl]morpholin-2-yl]methyl 6-hydroxyhexyl hydrogen phosphate is sourced from PubChem (CID 168820093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).