[(2R)-3-(8-aminooctoxy)-2-octoxypropyl] [(1S,2R,3S,4S,5R,6R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl] hydrogen phosphate

C25H53NO14P2 — CID 102007253

About [(2R)-3-(8-aminooctoxy)-2-octoxypropyl] [(1S,2R,3S,4S,5R,6R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl] hydrogen phosphate

[(2R)-3-(8-aminooctoxy)-2-octoxypropyl] [(1S,2R,3S,4S,5R,6R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl] hydrogen phosphate (PubChem CID 102007253) has the molecular formula C25H53NO14P2 and a molecular weight of 653.64 g/mol. Its IUPAC name is [(2R)-3-(8-aminooctoxy)-2-octoxypropyl] [(1S,2R,3S,4S,5R,6R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R)-3-(8-aminooctoxy)-2-octoxypropyl] [(1S,2R,3S,4S,5R,6R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl] hydrogen phosphate
• PubChem CID: 102007253
• Molecular Formula: C25H53NO14P2
• Molecular Weight: 653.64 g/mol
• Exact Mass: 653.29
• IUPAC Name: [(2R)-3-(8-aminooctoxy)-2-octoxypropyl] [(1S,2R,3S,4S,5R,6R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl] hydrogen phosphate
• SMILES: CCCCCCCCO[C@H](COCCCCCCCCN)COP(=O)(O)O[C@@H]1[C@H](O)[C@H](OP(=O)(O)O)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C25H53NO14P2/c1-2-3-4-5-10-13-16-37-19(17-36-15-12-9-7-6-8-11-14-26)18-38-42(34,35)40-25-22(29)20(27)21(28)24(23(25)30)39-41(31,32)33/h19-25,27-30H,2-18,26H2,1H3,(H,34,35)(H2,31,32,33)/t19-,20+,21+,22-,23-,24-,25+/m1/s1
• InChIKey: DVABRLOPLCJTSH-XCRPLLLMSA-N
• XLogP: 1.49
• TPSA: 247.92 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 25
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	653.64
LogP ≤ 5	1.49
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

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 [(2R)-3-(8-aminooctoxy)-2-octoxypropyl] [(1S,2R,3S,4S,5R,6R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl] hydrogen phosphate?

The IUPAC name of [(2R)-3-(8-aminooctoxy)-2-octoxypropyl] [(1S,2R,3S,4S,5R,6R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl] hydrogen phosphate (CID 102007253) is [(2R)-3-(8-aminooctoxy)-2-octoxypropyl] [(1S,2R,3S,4S,5R,6R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl] hydrogen phosphate.

What is the SMILES notation for [(2R)-3-(8-aminooctoxy)-2-octoxypropyl] [(1S,2R,3S,4S,5R,6R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl] hydrogen phosphate?

The canonical SMILES for [(2R)-3-(8-aminooctoxy)-2-octoxypropyl] [(1S,2R,3S,4S,5R,6R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl] hydrogen phosphate is CCCCCCCCO[C@H](COCCCCCCCCN)COP(=O)(O)O[C@@H]1[C@H](O)[C@H](OP(=O)(O)O)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of [(2R)-3-(8-aminooctoxy)-2-octoxypropyl] [(1S,2R,3S,4S,5R,6R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl] hydrogen phosphate?

The InChIKey is DVABRLOPLCJTSH-XCRPLLLMSA-N. The full InChI is InChI=1S/C25H53NO14P2/c1-2-3-4-5-10-13-16-37-19(17-36-15-12-9-7-6-8-11-14-26)18-38-42(34,35)40-25-22(29)20(27)21(28)24(23(25)30)39-41(31,32)33/h19-25,27-30H,2-18,26H2,1H3,(H,34,35)(H2,31,32,33)/t19-,20+,21+,22-,23-,24-,25+/m1/s1.

What are the key properties of [(2R)-3-(8-aminooctoxy)-2-octoxypropyl] [(1S,2R,3S,4S,5R,6R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl] hydrogen phosphate?

[(2R)-3-(8-aminooctoxy)-2-octoxypropyl] [(1S,2R,3S,4S,5R,6R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl] hydrogen phosphate has a molecular weight of 653.64 g/mol, XLogP of 1.49, 25 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-(8-aminooctoxy)-2-octoxypropyl] [(1S,2R,3S,4S,5R,6R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl] hydrogen phosphate is sourced from PubChem (CID 102007253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).