[[(2R,4R,5S)-6-[[(2R,4R,5S)-5-[[2-aminoethoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-4-hydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]-6-[(2-methylpropan-2-yl)oxymethyl]oxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-2-yl]oxy-hydroxyphosphoryl]oxy-propylphosphinic acid

C49H99N3O24P4 — CID 167639519

About [[(2R,4R,5S)-6-[[(2R,4R,5S)-5-[[2-aminoethoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-4-hydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]-6-[(2-methylpropan-2-yl)oxymethyl]oxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-2-yl]oxy-hydroxyphosphoryl]oxy-propylphosphinic acid

[[(2R,4R,5S)-6-[[(2R,4R,5S)-5-[[2-aminoethoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-4-hydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]-6-[(2-methylpropan-2-yl)oxymethyl]oxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-2-yl]oxy-hydroxyphosphoryl]oxy-propylphosphinic acid (PubChem CID 167639519) has the molecular formula C49H99N3O24P4 and a molecular weight of 1238.22 g/mol. Its IUPAC name is [[(2R,4R,5S)-6-[[(2R,4R,5S)-5-[[2-aminoethoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-4-hydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]-6-[(2-methylpropan-2-yl)oxymethyl]oxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-2-yl]oxy-hydroxyphosphoryl]oxy-propylphosphinic acid.

Molecular Properties

• Compound Name: [[(2R,4R,5S)-6-[[(2R,4R,5S)-5-[[2-aminoethoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-4-hydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]-6-[(2-methylpropan-2-yl)oxymethyl]oxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-2-yl]oxy-hydroxyphosphoryl]oxy-propylphosphinic acid
• PubChem CID: 167639519
• Molecular Formula: C49H99N3O24P4
• Molecular Weight: 1238.22 g/mol
• Exact Mass: 1237.56
• IUPAC Name: [[(2R,4R,5S)-6-[[(2R,4R,5S)-5-[[2-aminoethoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-4-hydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]-6-[(2-methylpropan-2-yl)oxymethyl]oxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-2-yl]oxy-hydroxyphosphoryl]oxy-propylphosphinic acid
• SMILES: CCCCCCCCCCC[C@@H](O)CC(=O)NC1[C@@H](OP(=O)(O)OP(=O)(O)CCC)OC(CO[C@@H]2OC(COC(C)(C)C)[C@@H](OP(=O)(O)OP(=O)(O)OCCN)[C@H](O)C2NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C49H99N3O24P4/c1-7-10-12-14-16-18-20-22-24-26-35(53)31-39(55)51-41-44(58)43(57)37(71-48(41)74-80(66,67)75-77(60,61)30-9-3)33-68-47-42(52-40(56)32-36(54)27-25-23-21-19-17-15-13-11-8-2)45(59)46(38(72-47)34-69-49(4,5)6)73-79(64,65)76-78(62,63)70-29-28-50/h35-38,41-48,53-54,57-59H,7-34,50H2,1-6H3,(H,51,55)(H,52,56)(H,60,61)(H,62,63)(H,64,65)(H,66,67)/t35-,36-,37?,38?,41?,42?,43-,44-,45-,46-,47-,48-/m1/s1
• InChIKey: DNHQGMKCPJNGKV-YXCKQUDESA-N
• XLogP: 5.97
• TPSA: 417.64 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 21
• Rotatable Bonds: 44
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1238.22
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	21

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,4R,5S)-6-[[(2R,4R,5S)-5-[[2-aminoethoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-4-hydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]-6-[(2-methylpropan-2-yl)oxymethyl]oxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-2-yl]oxy-hydroxyphosphoryl]oxy-propylphosphinic acid?

The IUPAC name of [[(2R,4R,5S)-6-[[(2R,4R,5S)-5-[[2-aminoethoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-4-hydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]-6-[(2-methylpropan-2-yl)oxymethyl]oxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-2-yl]oxy-hydroxyphosphoryl]oxy-propylphosphinic acid (CID 167639519) is [[(2R,4R,5S)-6-[[(2R,4R,5S)-5-[[2-aminoethoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-4-hydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]-6-[(2-methylpropan-2-yl)oxymethyl]oxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-2-yl]oxy-hydroxyphosphoryl]oxy-propylphosphinic acid.

What is the SMILES notation for [[(2R,4R,5S)-6-[[(2R,4R,5S)-5-[[2-aminoethoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-4-hydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]-6-[(2-methylpropan-2-yl)oxymethyl]oxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-2-yl]oxy-hydroxyphosphoryl]oxy-propylphosphinic acid?

The canonical SMILES for [[(2R,4R,5S)-6-[[(2R,4R,5S)-5-[[2-aminoethoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-4-hydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]-6-[(2-methylpropan-2-yl)oxymethyl]oxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-2-yl]oxy-hydroxyphosphoryl]oxy-propylphosphinic acid is CCCCCCCCCCC[C@@H](O)CC(=O)NC1[C@@H](OP(=O)(O)OP(=O)(O)CCC)OC(CO[C@@H]2OC(COC(C)(C)C)[C@@H](OP(=O)(O)OP(=O)(O)OCCN)[C@H](O)C2NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1O.

What is the InChIKey of [[(2R,4R,5S)-6-[[(2R,4R,5S)-5-[[2-aminoethoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-4-hydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]-6-[(2-methylpropan-2-yl)oxymethyl]oxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-2-yl]oxy-hydroxyphosphoryl]oxy-propylphosphinic acid?

The InChIKey is DNHQGMKCPJNGKV-YXCKQUDESA-N. The full InChI is InChI=1S/C49H99N3O24P4/c1-7-10-12-14-16-18-20-22-24-26-35(53)31-39(55)51-41-44(58)43(57)37(71-48(41)74-80(66,67)75-77(60,61)30-9-3)33-68-47-42(52-40(56)32-36(54)27-25-23-21-19-17-15-13-11-8-2)45(59)46(38(72-47)34-69-49(4,5)6)73-79(64,65)76-78(62,63)70-29-28-50/h35-38,41-48,53-54,57-59H,7-34,50H2,1-6H3,(H,51,55)(H,52,56)(H,60,61)(H,62,63)(H,64,65)(H,66,67)/t35-,36-,37?,38?,41?,42?,43-,44-,45-,46-,47-,48-/m1/s1.

What are the key properties of [[(2R,4R,5S)-6-[[(2R,4R,5S)-5-[[2-aminoethoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-4-hydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]-6-[(2-methylpropan-2-yl)oxymethyl]oxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-2-yl]oxy-hydroxyphosphoryl]oxy-propylphosphinic acid?

[[(2R,4R,5S)-6-[[(2R,4R,5S)-5-[[2-aminoethoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-4-hydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]-6-[(2-methylpropan-2-yl)oxymethyl]oxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-2-yl]oxy-hydroxyphosphoryl]oxy-propylphosphinic acid has a molecular weight of 1238.22 g/mol, XLogP of 5.97, 44 rotatable bonds, 12 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,4R,5S)-6-[[(2R,4R,5S)-5-[[2-aminoethoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-4-hydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]-6-[(2-methylpropan-2-yl)oxymethyl]oxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-2-yl]oxy-hydroxyphosphoryl]oxy-propylphosphinic acid is sourced from PubChem (CID 167639519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).