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

C37H73N9O17P4 — CID 166863057

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

[(2R,3R)-3-[[(2R,3R)-3-[[(3R)-3-[[(1,3-dimethylimidazolidin-2-yl)amino]-methoxyphosphoryl]oxyoxolan-2-yl]methoxy-[(1,3-dimethylimidazolidin-2-ylidene)amino]phosphoryl]oxyoxolan-2-yl]methoxy-[(1,3-dimethylimidazolidin-2-ylidene)amino]phosphoryl]oxyoxolan-2-yl]methyl 6-hydroxyhexyl hydrogen phosphate (PubChem CID 166863057) has the molecular formula C37H73N9O17P4 and a molecular weight of 1039.93 g/mol. Its IUPAC name is [(2R,3R)-3-[[(2R,3R)-3-[[(3R)-3-[[(1,3-dimethylimidazolidin-2-yl)amino]-methoxyphosphoryl]oxyoxolan-2-yl]methoxy-[(1,3-dimethylimidazolidin-2-ylidene)amino]phosphoryl]oxyoxolan-2-yl]methoxy-[(1,3-dimethylimidazolidin-2-ylidene)amino]phosphoryl]oxyoxolan-2-yl]methyl 6-hydroxyhexyl hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3R)-3-[[(2R,3R)-3-[[(3R)-3-[[(1,3-dimethylimidazolidin-2-yl)amino]-methoxyphosphoryl]oxyoxolan-2-yl]methoxy-[(1,3-dimethylimidazolidin-2-ylidene)amino]phosphoryl]oxyoxolan-2-yl]methoxy-[(1,3-dimethylimidazolidin-2-ylidene)amino]phosphoryl]oxyoxolan-2-yl]methyl 6-hydroxyhexyl hydrogen phosphate
• PubChem CID: 166863057
• Molecular Formula: C37H73N9O17P4
• Molecular Weight: 1039.93 g/mol
• Exact Mass: 1039.41
• IUPAC Name: [(2R,3R)-3-[[(2R,3R)-3-[[(3R)-3-[[(1,3-dimethylimidazolidin-2-yl)amino]-methoxyphosphoryl]oxyoxolan-2-yl]methoxy-[(1,3-dimethylimidazolidin-2-ylidene)amino]phosphoryl]oxyoxolan-2-yl]methoxy-[(1,3-dimethylimidazolidin-2-ylidene)amino]phosphoryl]oxyoxolan-2-yl]methyl 6-hydroxyhexyl hydrogen phosphate
• SMILES: COP(=O)(NC1N(C)CCN1C)O[C@@H]1CCOC1COP(=O)(N=C1N(C)CCN1C)O[C@@H]1CCO[C@@H]1COP(=O)(N=C1N(C)CCN1C)O[C@@H]1CCO[C@@H]1COP(=O)(O)OCCCCCCO
• InChI: InChI=1S/C37H73N9O17P4/c1-41-15-16-42(2)35(41)38-64(48,53-7)61-29-12-23-54-32(29)26-58-65(49,39-36-43(3)17-18-44(36)4)62-30-13-24-55-33(30)27-59-66(50,40-37-45(5)19-20-46(37)6)63-31-14-25-56-34(31)28-60-67(51,52)57-22-11-9-8-10-21-47/h29-35,47H,8-28H2,1-7H3,(H,38,48)(H,51,52)/t29-,30-,31-,32?,33-,34-,64?,65?,66?/m1/s1
• InChIKey: LZQDPOPVAOZLRQ-KYFOQERBSA-N
• XLogP: 2.42
• TPSA: 266.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 27
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1039.93
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

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

The IUPAC name of [(2R,3R)-3-[[(2R,3R)-3-[[(3R)-3-[[(1,3-dimethylimidazolidin-2-yl)amino]-methoxyphosphoryl]oxyoxolan-2-yl]methoxy-[(1,3-dimethylimidazolidin-2-ylidene)amino]phosphoryl]oxyoxolan-2-yl]methoxy-[(1,3-dimethylimidazolidin-2-ylidene)amino]phosphoryl]oxyoxolan-2-yl]methyl 6-hydroxyhexyl hydrogen phosphate (CID 166863057) is [(2R,3R)-3-[[(2R,3R)-3-[[(3R)-3-[[(1,3-dimethylimidazolidin-2-yl)amino]-methoxyphosphoryl]oxyoxolan-2-yl]methoxy-[(1,3-dimethylimidazolidin-2-ylidene)amino]phosphoryl]oxyoxolan-2-yl]methoxy-[(1,3-dimethylimidazolidin-2-ylidene)amino]phosphoryl]oxyoxolan-2-yl]methyl 6-hydroxyhexyl hydrogen phosphate.

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

The canonical SMILES for [(2R,3R)-3-[[(2R,3R)-3-[[(3R)-3-[[(1,3-dimethylimidazolidin-2-yl)amino]-methoxyphosphoryl]oxyoxolan-2-yl]methoxy-[(1,3-dimethylimidazolidin-2-ylidene)amino]phosphoryl]oxyoxolan-2-yl]methoxy-[(1,3-dimethylimidazolidin-2-ylidene)amino]phosphoryl]oxyoxolan-2-yl]methyl 6-hydroxyhexyl hydrogen phosphate is COP(=O)(NC1N(C)CCN1C)O[C@@H]1CCOC1COP(=O)(N=C1N(C)CCN1C)O[C@@H]1CCO[C@@H]1COP(=O)(N=C1N(C)CCN1C)O[C@@H]1CCO[C@@H]1COP(=O)(O)OCCCCCCO.

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

The InChIKey is LZQDPOPVAOZLRQ-KYFOQERBSA-N. The full InChI is InChI=1S/C37H73N9O17P4/c1-41-15-16-42(2)35(41)38-64(48,53-7)61-29-12-23-54-32(29)26-58-65(49,39-36-43(3)17-18-44(36)4)62-30-13-24-55-33(30)27-59-66(50,40-37-45(5)19-20-46(37)6)63-31-14-25-56-34(31)28-60-67(51,52)57-22-11-9-8-10-21-47/h29-35,47H,8-28H2,1-7H3,(H,38,48)(H,51,52)/t29-,30-,31-,32?,33-,34-,64?,65?,66?/m1/s1.

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

[(2R,3R)-3-[[(2R,3R)-3-[[(3R)-3-[[(1,3-dimethylimidazolidin-2-yl)amino]-methoxyphosphoryl]oxyoxolan-2-yl]methoxy-[(1,3-dimethylimidazolidin-2-ylidene)amino]phosphoryl]oxyoxolan-2-yl]methoxy-[(1,3-dimethylimidazolidin-2-ylidene)amino]phosphoryl]oxyoxolan-2-yl]methyl 6-hydroxyhexyl hydrogen phosphate has a molecular weight of 1039.93 g/mol, XLogP of 2.42, 27 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R)-3-[[(2R,3R)-3-[[(3R)-3-[[(1,3-dimethylimidazolidin-2-yl)amino]-methoxyphosphoryl]oxyoxolan-2-yl]methoxy-[(1,3-dimethylimidazolidin-2-ylidene)amino]phosphoryl]oxyoxolan-2-yl]methoxy-[(1,3-dimethylimidazolidin-2-ylidene)amino]phosphoryl]oxyoxolan-2-yl]methyl 6-hydroxyhexyl hydrogen phosphate is sourced from PubChem (CID 166863057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).