[(3R,5S)-1-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoyl]-5-[[[(3R,5S)-1-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoyl]-5-(hydroxymethyl)pyrrolidin-3-yl]oxy-hydroxyphosphoryl]oxymethyl]pyrrolidin-3-yl] [(2S,4R)-1-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoyl]-4-hydroxypyrrolidin-2-yl]methyl hydrogen phosphate

C48H85N3O28P2 — CID 167591760

About [(3R,5S)-1-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoyl]-5-[[[(3R,5S)-1-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoyl]-5-(hydroxymethyl)pyrrolidin-3-yl]oxy-hydroxyphosphoryl]oxymethyl]pyrrolidin-3-yl] [(2S,4R)-1-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoyl]-4-hydroxypyrrolidin-2-yl]methyl hydrogen phosphate

[(3R,5S)-1-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoyl]-5-[[[(3R,5S)-1-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoyl]-5-(hydroxymethyl)pyrrolidin-3-yl]oxy-hydroxyphosphoryl]oxymethyl]pyrrolidin-3-yl] [(2S,4R)-1-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoyl]-4-hydroxypyrrolidin-2-yl]methyl hydrogen phosphate (PubChem CID 167591760) has the molecular formula C48H85N3O28P2 and a molecular weight of 1214.15 g/mol. Its IUPAC name is [(3R,5S)-1-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoyl]-5-[[[(3R,5S)-1-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoyl]-5-(hydroxymethyl)pyrrolidin-3-yl]oxy-hydroxyphosphoryl]oxymethyl]pyrrolidin-3-yl] [(2S,4R)-1-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoyl]-4-hydroxypyrrolidin-2-yl]methyl hydrogen phosphate.

Molecular Properties

• Compound Name: [(3R,5S)-1-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoyl]-5-[[[(3R,5S)-1-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoyl]-5-(hydroxymethyl)pyrrolidin-3-yl]oxy-hydroxyphosphoryl]oxymethyl]pyrrolidin-3-yl] [(2S,4R)-1-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoyl]-4-hydroxypyrrolidin-2-yl]methyl hydrogen phosphate
• PubChem CID: 167591760
• Molecular Formula: C48H85N3O28P2
• Molecular Weight: 1214.15 g/mol
• Exact Mass: 1213.48
• IUPAC Name: [(3R,5S)-1-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoyl]-5-[[[(3R,5S)-1-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoyl]-5-(hydroxymethyl)pyrrolidin-3-yl]oxy-hydroxyphosphoryl]oxymethyl]pyrrolidin-3-yl] [(2S,4R)-1-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoyl]-4-hydroxypyrrolidin-2-yl]methyl hydrogen phosphate
• SMILES: CC1C(O)[C@@H](O)C(CO)O[C@H]1OCCCC(=O)N1C[C@H](O)C[C@H]1COP(=O)(O)O[C@@H]1C[C@@H](COP(=O)(O)O[C@@H]2C[C@@H](CO)N(C(=O)CCCO[C@@H]3OC(CO)[C@H](O)C(O)C3C)C2)N(C(=O)CCCO[C@@H]2OC(CO)[C@H](O)[C@H](O)C2C)C1
• InChI: InChI=1S/C48H85N3O28P2/c1-25-40(60)43(63)34(20-53)75-46(25)70-10-4-7-37(57)49-16-31(56)13-29(49)23-73-80(66,67)79-33-15-30(51(18-33)39(59)9-6-12-72-48-27(3)42(62)45(65)36(22-55)77-48)24-74-81(68,69)78-32-14-28(19-52)50(17-32)38(58)8-5-11-71-47-26(2)41(61)44(64)35(21-54)76-47/h25-36,40-48,52-56,60-65H,4-24H2,1-3H3,(H,66,67)(H,68,69)/t25?,26?,27?,28-,29-,30-,31+,32+,33+,34?,35?,36?,40?,41?,42+,43-,44-,45-,46+,47+,48+/m0/s1
• InChIKey: VNSWMBGPDPUREZ-FAMCIJOQSA-N
• XLogP: -4.24
• TPSA: 450.36 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 26
• Rotatable Bonds: 29
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1214.15
LogP ≤ 5	-4.24
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	26

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 [(3R,5S)-1-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoyl]-5-[[[(3R,5S)-1-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoyl]-5-(hydroxymethyl)pyrrolidin-3-yl]oxy-hydroxyphosphoryl]oxymethyl]pyrrolidin-3-yl] [(2S,4R)-1-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoyl]-4-hydroxypyrrolidin-2-yl]methyl hydrogen phosphate?

The IUPAC name of [(3R,5S)-1-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoyl]-5-[[[(3R,5S)-1-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoyl]-5-(hydroxymethyl)pyrrolidin-3-yl]oxy-hydroxyphosphoryl]oxymethyl]pyrrolidin-3-yl] [(2S,4R)-1-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoyl]-4-hydroxypyrrolidin-2-yl]methyl hydrogen phosphate (CID 167591760) is [(3R,5S)-1-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoyl]-5-[[[(3R,5S)-1-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoyl]-5-(hydroxymethyl)pyrrolidin-3-yl]oxy-hydroxyphosphoryl]oxymethyl]pyrrolidin-3-yl] [(2S,4R)-1-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoyl]-4-hydroxypyrrolidin-2-yl]methyl hydrogen phosphate.

What is the SMILES notation for [(3R,5S)-1-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoyl]-5-[[[(3R,5S)-1-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoyl]-5-(hydroxymethyl)pyrrolidin-3-yl]oxy-hydroxyphosphoryl]oxymethyl]pyrrolidin-3-yl] [(2S,4R)-1-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoyl]-4-hydroxypyrrolidin-2-yl]methyl hydrogen phosphate?

The canonical SMILES for [(3R,5S)-1-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoyl]-5-[[[(3R,5S)-1-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoyl]-5-(hydroxymethyl)pyrrolidin-3-yl]oxy-hydroxyphosphoryl]oxymethyl]pyrrolidin-3-yl] [(2S,4R)-1-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoyl]-4-hydroxypyrrolidin-2-yl]methyl hydrogen phosphate is CC1C(O)[C@@H](O)C(CO)O[C@H]1OCCCC(=O)N1C[C@H](O)C[C@H]1COP(=O)(O)O[C@@H]1C[C@@H](COP(=O)(O)O[C@@H]2C[C@@H](CO)N(C(=O)CCCO[C@@H]3OC(CO)[C@H](O)C(O)C3C)C2)N(C(=O)CCCO[C@@H]2OC(CO)[C@H](O)[C@H](O)C2C)C1.

What is the InChIKey of [(3R,5S)-1-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoyl]-5-[[[(3R,5S)-1-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoyl]-5-(hydroxymethyl)pyrrolidin-3-yl]oxy-hydroxyphosphoryl]oxymethyl]pyrrolidin-3-yl] [(2S,4R)-1-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoyl]-4-hydroxypyrrolidin-2-yl]methyl hydrogen phosphate?

The InChIKey is VNSWMBGPDPUREZ-FAMCIJOQSA-N. The full InChI is InChI=1S/C48H85N3O28P2/c1-25-40(60)43(63)34(20-53)75-46(25)70-10-4-7-37(57)49-16-31(56)13-29(49)23-73-80(66,67)79-33-15-30(51(18-33)39(59)9-6-12-72-48-27(3)42(62)45(65)36(22-55)77-48)24-74-81(68,69)78-32-14-28(19-52)50(17-32)38(58)8-5-11-71-47-26(2)41(61)44(64)35(21-54)76-47/h25-36,40-48,52-56,60-65H,4-24H2,1-3H3,(H,66,67)(H,68,69)/t25?,26?,27?,28-,29-,30-,31+,32+,33+,34?,35?,36?,40?,41?,42+,43-,44-,45-,46+,47+,48+/m0/s1.

What are the key properties of [(3R,5S)-1-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoyl]-5-[[[(3R,5S)-1-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoyl]-5-(hydroxymethyl)pyrrolidin-3-yl]oxy-hydroxyphosphoryl]oxymethyl]pyrrolidin-3-yl] [(2S,4R)-1-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoyl]-4-hydroxypyrrolidin-2-yl]methyl hydrogen phosphate?

[(3R,5S)-1-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoyl]-5-[[[(3R,5S)-1-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoyl]-5-(hydroxymethyl)pyrrolidin-3-yl]oxy-hydroxyphosphoryl]oxymethyl]pyrrolidin-3-yl] [(2S,4R)-1-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoyl]-4-hydroxypyrrolidin-2-yl]methyl hydrogen phosphate has a molecular weight of 1214.15 g/mol, XLogP of -4.24, 29 rotatable bonds, 13 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S)-1-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoyl]-5-[[[(3R,5S)-1-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoyl]-5-(hydroxymethyl)pyrrolidin-3-yl]oxy-hydroxyphosphoryl]oxymethyl]pyrrolidin-3-yl] [(2S,4R)-1-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoyl]-4-hydroxypyrrolidin-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 167591760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).