[(2S,4R)-1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]-4-[[(2S,4R)-1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]-4-methylpyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxypyrrolidin-2-yl]methyl propan-2-yl hydrogen phosphate

C40H72N4O22P2 — CID 160650062

About [(2S,4R)-1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]-4-[[(2S,4R)-1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]-4-methylpyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxypyrrolidin-2-yl]methyl propan-2-yl hydrogen phosphate

[(2S,4R)-1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]-4-[[(2S,4R)-1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]-4-methylpyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxypyrrolidin-2-yl]methyl propan-2-yl hydrogen phosphate (PubChem CID 160650062) has the molecular formula C40H72N4O22P2 and a molecular weight of 1022.97 g/mol. Its IUPAC name is [(2S,4R)-1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]-4-[[(2S,4R)-1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]-4-methylpyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxypyrrolidin-2-yl]methyl propan-2-yl hydrogen phosphate.

Molecular Properties

• Compound Name: [(2S,4R)-1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]-4-[[(2S,4R)-1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]-4-methylpyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxypyrrolidin-2-yl]methyl propan-2-yl hydrogen phosphate
• PubChem CID: 160650062
• Molecular Formula: C40H72N4O22P2
• Molecular Weight: 1022.97 g/mol
• Exact Mass: 1022.41
• IUPAC Name: [(2S,4R)-1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]-4-[[(2S,4R)-1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]-4-methylpyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxypyrrolidin-2-yl]methyl propan-2-yl hydrogen phosphate
• SMILES: CC(=O)NC1C(OCCCCC(=O)N2C[C@H](C)C[C@H]2COP(=O)(O)O[C@@H]2C[C@@H](COP(=O)(O)OC(C)C)N(C(=O)CCCCOC3OC(CO)C(O)C(O)C3NC(C)=O)C2)OC(CO)C(O)C1O
• InChI: InChI=1S/C40H72N4O22P2/c1-22(2)65-67(55,56)61-21-27-15-28(17-44(27)32(50)11-7-9-13-60-40-34(42-25(5)48)38(54)36(52)30(19-46)64-40)66-68(57,58)62-20-26-14-23(3)16-43(26)31(49)10-6-8-12-59-39-33(41-24(4)47)37(53)35(51)29(18-45)63-39/h22-23,26-30,33-40,45-46,51-54H,6-21H2,1-5H3,(H,41,47)(H,42,48)(H,55,56)(H,57,58)/t23-,26+,27+,28-,29?,30?,33?,34?,35?,36?,37?,38?,39?,40?/m1/s1
• InChIKey: YIHOZAILSXMWAX-SDQNIBPCSA-N
• XLogP: -1.87
• TPSA: 368.64 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 20
• Rotatable Bonds: 26
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1022.97
LogP ≤ 5	-1.87
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	20

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 [(2S,4R)-1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]-4-[[(2S,4R)-1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]-4-methylpyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxypyrrolidin-2-yl]methyl propan-2-yl hydrogen phosphate?

The IUPAC name of [(2S,4R)-1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]-4-[[(2S,4R)-1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]-4-methylpyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxypyrrolidin-2-yl]methyl propan-2-yl hydrogen phosphate (CID 160650062) is [(2S,4R)-1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]-4-[[(2S,4R)-1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]-4-methylpyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxypyrrolidin-2-yl]methyl propan-2-yl hydrogen phosphate.

What is the SMILES notation for [(2S,4R)-1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]-4-[[(2S,4R)-1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]-4-methylpyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxypyrrolidin-2-yl]methyl propan-2-yl hydrogen phosphate?

The canonical SMILES for [(2S,4R)-1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]-4-[[(2S,4R)-1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]-4-methylpyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxypyrrolidin-2-yl]methyl propan-2-yl hydrogen phosphate is CC(=O)NC1C(OCCCCC(=O)N2C[C@H](C)C[C@H]2COP(=O)(O)O[C@@H]2C[C@@H](COP(=O)(O)OC(C)C)N(C(=O)CCCCOC3OC(CO)C(O)C(O)C3NC(C)=O)C2)OC(CO)C(O)C1O.

What is the InChIKey of [(2S,4R)-1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]-4-[[(2S,4R)-1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]-4-methylpyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxypyrrolidin-2-yl]methyl propan-2-yl hydrogen phosphate?

The InChIKey is YIHOZAILSXMWAX-SDQNIBPCSA-N. The full InChI is InChI=1S/C40H72N4O22P2/c1-22(2)65-67(55,56)61-21-27-15-28(17-44(27)32(50)11-7-9-13-60-40-34(42-25(5)48)38(54)36(52)30(19-46)64-40)66-68(57,58)62-20-26-14-23(3)16-43(26)31(49)10-6-8-12-59-39-33(41-24(4)47)37(53)35(51)29(18-45)63-39/h22-23,26-30,33-40,45-46,51-54H,6-21H2,1-5H3,(H,41,47)(H,42,48)(H,55,56)(H,57,58)/t23-,26+,27+,28-,29?,30?,33?,34?,35?,36?,37?,38?,39?,40?/m1/s1.

What are the key properties of [(2S,4R)-1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]-4-[[(2S,4R)-1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]-4-methylpyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxypyrrolidin-2-yl]methyl propan-2-yl hydrogen phosphate?

[(2S,4R)-1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]-4-[[(2S,4R)-1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]-4-methylpyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxypyrrolidin-2-yl]methyl propan-2-yl hydrogen phosphate has a molecular weight of 1022.97 g/mol, XLogP of -1.87, 26 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4R)-1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]-4-[[(2S,4R)-1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]-4-methylpyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxypyrrolidin-2-yl]methyl propan-2-yl hydrogen phosphate is sourced from PubChem (CID 160650062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).