[2-aminoethoxy(hydroxy)phosphoryl] [(2R,3S,6R)-6-[[(3S,6R)-3,4-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-6-phosphonooxyoxan-2-yl]methoxy]-4-hydroxy-2-(hydroxymethyl)-5-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-3-yl] hydrogen phosphate

C42H84N3O22P3 — CID 156650735

About [2-aminoethoxy(hydroxy)phosphoryl] [(2R,3S,6R)-6-[[(3S,6R)-3,4-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-6-phosphonooxyoxan-2-yl]methoxy]-4-hydroxy-2-(hydroxymethyl)-5-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-3-yl] hydrogen phosphate

[2-aminoethoxy(hydroxy)phosphoryl] [(2R,3S,6R)-6-[[(3S,6R)-3,4-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-6-phosphonooxyoxan-2-yl]methoxy]-4-hydroxy-2-(hydroxymethyl)-5-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-3-yl] hydrogen phosphate (PubChem CID 156650735) has the molecular formula C42H84N3O22P3 and a molecular weight of 1076.05 g/mol. Its IUPAC name is [2-aminoethoxy(hydroxy)phosphoryl] [(2R,3S,6R)-6-[[(3S,6R)-3,4-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-6-phosphonooxyoxan-2-yl]methoxy]-4-hydroxy-2-(hydroxymethyl)-5-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-3-yl] hydrogen phosphate.

Molecular Properties

• Compound Name: [2-aminoethoxy(hydroxy)phosphoryl] [(2R,3S,6R)-6-[[(3S,6R)-3,4-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-6-phosphonooxyoxan-2-yl]methoxy]-4-hydroxy-2-(hydroxymethyl)-5-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-3-yl] hydrogen phosphate
• PubChem CID: 156650735
• Molecular Formula: C42H84N3O22P3
• Molecular Weight: 1076.05 g/mol
• Exact Mass: 1075.48
• IUPAC Name: [2-aminoethoxy(hydroxy)phosphoryl] [(2R,3S,6R)-6-[[(3S,6R)-3,4-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-6-phosphonooxyoxan-2-yl]methoxy]-4-hydroxy-2-(hydroxymethyl)-5-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-3-yl] hydrogen phosphate
• SMILES: CCCCCCCCCCC[C@@H](O)CC(=O)NC1C(O)[C@H](O)C(CO[C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)OP(=O)(O)OCCN)C(O)C2NC(=O)C[C@H](O)CCCCCCCCCCC)O[C@@H]1OP(=O)(O)O
• InChI: InChI=1S/C42H84N3O22P3/c1-3-5-7-9-11-13-15-17-19-21-29(47)25-33(49)44-35-38(52)37(51)32(64-42(35)66-68(54,55)56)28-61-41-36(45-34(50)26-30(48)22-20-18-16-14-12-10-8-6-4-2)39(53)40(31(27-46)63-41)65-70(59,60)67-69(57,58)62-24-23-43/h29-32,35-42,46-48,51-53H,3-28,43H2,1-2H3,(H,44,49)(H,45,50)(H,57,58)(H,59,60)(H2,54,55,56)/t29-,30-,31-,32?,35?,36?,37-,38?,39?,40-,41-,42-/m1/s1
• InChIKey: MQBSHKCNNQQFJX-DDQLFBRKSA-N
• XLogP: 2.53
• TPSA: 402.34 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 19
• Rotatable Bonds: 39
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1076.05
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	19

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 [2-aminoethoxy(hydroxy)phosphoryl] [(2R,3S,6R)-6-[[(3S,6R)-3,4-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-6-phosphonooxyoxan-2-yl]methoxy]-4-hydroxy-2-(hydroxymethyl)-5-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-3-yl] hydrogen phosphate?

The IUPAC name of [2-aminoethoxy(hydroxy)phosphoryl] [(2R,3S,6R)-6-[[(3S,6R)-3,4-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-6-phosphonooxyoxan-2-yl]methoxy]-4-hydroxy-2-(hydroxymethyl)-5-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-3-yl] hydrogen phosphate (CID 156650735) is [2-aminoethoxy(hydroxy)phosphoryl] [(2R,3S,6R)-6-[[(3S,6R)-3,4-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-6-phosphonooxyoxan-2-yl]methoxy]-4-hydroxy-2-(hydroxymethyl)-5-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-3-yl] hydrogen phosphate.

What is the SMILES notation for [2-aminoethoxy(hydroxy)phosphoryl] [(2R,3S,6R)-6-[[(3S,6R)-3,4-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-6-phosphonooxyoxan-2-yl]methoxy]-4-hydroxy-2-(hydroxymethyl)-5-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-3-yl] hydrogen phosphate?

The canonical SMILES for [2-aminoethoxy(hydroxy)phosphoryl] [(2R,3S,6R)-6-[[(3S,6R)-3,4-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-6-phosphonooxyoxan-2-yl]methoxy]-4-hydroxy-2-(hydroxymethyl)-5-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-3-yl] hydrogen phosphate is CCCCCCCCCCC[C@@H](O)CC(=O)NC1C(O)[C@H](O)C(CO[C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)OP(=O)(O)OCCN)C(O)C2NC(=O)C[C@H](O)CCCCCCCCCCC)O[C@@H]1OP(=O)(O)O.

What is the InChIKey of [2-aminoethoxy(hydroxy)phosphoryl] [(2R,3S,6R)-6-[[(3S,6R)-3,4-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-6-phosphonooxyoxan-2-yl]methoxy]-4-hydroxy-2-(hydroxymethyl)-5-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-3-yl] hydrogen phosphate?

The InChIKey is MQBSHKCNNQQFJX-DDQLFBRKSA-N. The full InChI is InChI=1S/C42H84N3O22P3/c1-3-5-7-9-11-13-15-17-19-21-29(47)25-33(49)44-35-38(52)37(51)32(64-42(35)66-68(54,55)56)28-61-41-36(45-34(50)26-30(48)22-20-18-16-14-12-10-8-6-4-2)39(53)40(31(27-46)63-41)65-70(59,60)67-69(57,58)62-24-23-43/h29-32,35-42,46-48,51-53H,3-28,43H2,1-2H3,(H,44,49)(H,45,50)(H,57,58)(H,59,60)(H2,54,55,56)/t29-,30-,31-,32?,35?,36?,37-,38?,39?,40-,41-,42-/m1/s1.

What are the key properties of [2-aminoethoxy(hydroxy)phosphoryl] [(2R,3S,6R)-6-[[(3S,6R)-3,4-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-6-phosphonooxyoxan-2-yl]methoxy]-4-hydroxy-2-(hydroxymethyl)-5-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-3-yl] hydrogen phosphate?

[2-aminoethoxy(hydroxy)phosphoryl] [(2R,3S,6R)-6-[[(3S,6R)-3,4-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-6-phosphonooxyoxan-2-yl]methoxy]-4-hydroxy-2-(hydroxymethyl)-5-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-3-yl] hydrogen phosphate has a molecular weight of 1076.05 g/mol, XLogP of 2.53, 39 rotatable bonds, 13 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [2-aminoethoxy(hydroxy)phosphoryl] [(2R,3S,6R)-6-[[(3S,6R)-3,4-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-6-phosphonooxyoxan-2-yl]methoxy]-4-hydroxy-2-(hydroxymethyl)-5-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-3-yl] hydrogen phosphate is sourced from PubChem (CID 156650735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).