5-[[(2R,3S,4R,5R)-4-[17-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-oxoheptadecyl]-2-[[[(2R,3S,4R,5R)-4-[17-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-oxoheptadecyl]-2-[[[(2R,3S,4R,5R)-4-[17-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-oxoheptadecyl]-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxypentoxy-methylphosphinic acid

C108H183N9O46P4 — CID 167637453

About 5-[[(2R,3S,4R,5R)-4-[17-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-oxoheptadecyl]-2-[[[(2R,3S,4R,5R)-4-[17-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-oxoheptadecyl]-2-[[[(2R,3S,4R,5R)-4-[17-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-oxoheptadecyl]-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxypentoxy-methylphosphinic acid

5-[[(2R,3S,4R,5R)-4-[17-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-oxoheptadecyl]-2-[[[(2R,3S,4R,5R)-4-[17-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-oxoheptadecyl]-2-[[[(2R,3S,4R,5R)-4-[17-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-oxoheptadecyl]-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxypentoxy-methylphosphinic acid (PubChem CID 167637453) has the molecular formula C108H183N9O46P4 and a molecular weight of 2467.57 g/mol. Its IUPAC name is 5-[[(2R,3S,4R,5R)-4-[17-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-oxoheptadecyl]-2-[[[(2R,3S,4R,5R)-4-[17-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-oxoheptadecyl]-2-[[[(2R,3S,4R,5R)-4-[17-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-oxoheptadecyl]-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxypentoxy-methylphosphinic acid.

Molecular Properties

• Compound Name: 5-[[(2R,3S,4R,5R)-4-[17-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-oxoheptadecyl]-2-[[[(2R,3S,4R,5R)-4-[17-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-oxoheptadecyl]-2-[[[(2R,3S,4R,5R)-4-[17-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-oxoheptadecyl]-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxypentoxy-methylphosphinic acid
• PubChem CID: 167637453
• Molecular Formula: C108H183N9O46P4
• Molecular Weight: 2467.57 g/mol
• Exact Mass: 2466.12
• IUPAC Name: 5-[[(2R,3S,4R,5R)-4-[17-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-oxoheptadecyl]-2-[[[(2R,3S,4R,5R)-4-[17-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-oxoheptadecyl]-2-[[[(2R,3S,4R,5R)-4-[17-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-oxoheptadecyl]-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxypentoxy-methylphosphinic acid
• SMILES: CC(=O)NC1C(OCCCCCCCCCCCCCCCC(=O)C[C@@H]2[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](CC(=O)CCCCCCCCCCCCCCCOC4OC(CO)C(O)C(O)C4NC(C)=O)[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](CC(=O)CCCCCCCCCCCCCCCOC4OC(CO)C(O)C(O)C4NC(C)=O)[C@@H]3OP(=O)(O)OCCCCCOP(C)(=O)O)[C@@H](CO)O[C@H]2n2ccc(=O)[nH]c2=O)OC(CO)C(O)C1O
• InChI: InChI=1S/C108H183N9O46P4/c1-70(122)109-88-94(134)91(131)79(64-118)158-103(88)148-56-42-35-29-23-17-11-5-8-14-20-26-32-39-47-73(125)61-76-97(82(67-121)155-100(76)115-53-50-85(128)112-106(115)137)161-166(144,145)153-69-84-99(78(102(157-84)117-55-52-87(130)114-108(117)139)63-75(127)49-41-34-28-22-16-10-7-13-19-25-31-37-44-58-150-105-90(111-72(3)124)96(136)93(133)81(66-120)160-105)163-167(146,147)154-68-83-98(162-165(142,143)152-60-46-38-45-59-151-164(4,140)141)77(101(156-83)116-54-51-86(129)113-107(116)138)62-74(126)48-40-33-27-21-15-9-6-12-18-24-30-36-43-57-149-104-89(110-71(2)123)95(135)92(132)80(65-119)159-104/h50-55,76-84,88-105,118-121,131-136H,5-49,56-69H2,1-4H3,(H,109,122)(H,110,123)(H,111,124)(H,140,141)(H,142,143)(H,144,145)(H,146,147)(H,112,128,137)(H,113,129,138)(H,114,130,139)/t76-,77-,78-,79?,80?,81?,82-,83-,84-,88?,89?,90?,91?,92?,93?,94?,95?,96?,97+,98+,99+,100-,101-,102-,103?,104?,105?/m1/s1
• InChIKey: ORFMYFHLAUQHPZ-IKJXROFNSA-N
• XLogP: 6.82
• TPSA: 802.27 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 45
• Rotatable Bonds: 87
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2467.57
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	45

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 5-[[(2R,3S,4R,5R)-4-[17-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-oxoheptadecyl]-2-[[[(2R,3S,4R,5R)-4-[17-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-oxoheptadecyl]-2-[[[(2R,3S,4R,5R)-4-[17-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-oxoheptadecyl]-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxypentoxy-methylphosphinic acid?

The IUPAC name of 5-[[(2R,3S,4R,5R)-4-[17-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-oxoheptadecyl]-2-[[[(2R,3S,4R,5R)-4-[17-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-oxoheptadecyl]-2-[[[(2R,3S,4R,5R)-4-[17-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-oxoheptadecyl]-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxypentoxy-methylphosphinic acid (CID 167637453) is 5-[[(2R,3S,4R,5R)-4-[17-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-oxoheptadecyl]-2-[[[(2R,3S,4R,5R)-4-[17-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-oxoheptadecyl]-2-[[[(2R,3S,4R,5R)-4-[17-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-oxoheptadecyl]-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxypentoxy-methylphosphinic acid.

What is the SMILES notation for 5-[[(2R,3S,4R,5R)-4-[17-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-oxoheptadecyl]-2-[[[(2R,3S,4R,5R)-4-[17-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-oxoheptadecyl]-2-[[[(2R,3S,4R,5R)-4-[17-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-oxoheptadecyl]-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxypentoxy-methylphosphinic acid?

The canonical SMILES for 5-[[(2R,3S,4R,5R)-4-[17-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-oxoheptadecyl]-2-[[[(2R,3S,4R,5R)-4-[17-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-oxoheptadecyl]-2-[[[(2R,3S,4R,5R)-4-[17-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-oxoheptadecyl]-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxypentoxy-methylphosphinic acid is CC(=O)NC1C(OCCCCCCCCCCCCCCCC(=O)C[C@@H]2[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](CC(=O)CCCCCCCCCCCCCCCOC4OC(CO)C(O)C(O)C4NC(C)=O)[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](CC(=O)CCCCCCCCCCCCCCCOC4OC(CO)C(O)C(O)C4NC(C)=O)[C@@H]3OP(=O)(O)OCCCCCOP(C)(=O)O)[C@@H](CO)O[C@H]2n2ccc(=O)[nH]c2=O)OC(CO)C(O)C1O.

What is the InChIKey of 5-[[(2R,3S,4R,5R)-4-[17-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-oxoheptadecyl]-2-[[[(2R,3S,4R,5R)-4-[17-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-oxoheptadecyl]-2-[[[(2R,3S,4R,5R)-4-[17-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-oxoheptadecyl]-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxypentoxy-methylphosphinic acid?

The InChIKey is ORFMYFHLAUQHPZ-IKJXROFNSA-N. The full InChI is InChI=1S/C108H183N9O46P4/c1-70(122)109-88-94(134)91(131)79(64-118)158-103(88)148-56-42-35-29-23-17-11-5-8-14-20-26-32-39-47-73(125)61-76-97(82(67-121)155-100(76)115-53-50-85(128)112-106(115)137)161-166(144,145)153-69-84-99(78(102(157-84)117-55-52-87(130)114-108(117)139)63-75(127)49-41-34-28-22-16-10-7-13-19-25-31-37-44-58-150-105-90(111-72(3)124)96(136)93(133)81(66-120)160-105)163-167(146,147)154-68-83-98(162-165(142,143)152-60-46-38-45-59-151-164(4,140)141)77(101(156-83)116-54-51-86(129)113-107(116)138)62-74(126)48-40-33-27-21-15-9-6-12-18-24-30-36-43-57-149-104-89(110-71(2)123)95(135)92(132)80(65-119)159-104/h50-55,76-84,88-105,118-121,131-136H,5-49,56-69H2,1-4H3,(H,109,122)(H,110,123)(H,111,124)(H,140,141)(H,142,143)(H,144,145)(H,146,147)(H,112,128,137)(H,113,129,138)(H,114,130,139)/t76-,77-,78-,79?,80?,81?,82-,83-,84-,88?,89?,90?,91?,92?,93?,94?,95?,96?,97+,98+,99+,100-,101-,102-,103?,104?,105?/m1/s1.

What are the key properties of 5-[[(2R,3S,4R,5R)-4-[17-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-oxoheptadecyl]-2-[[[(2R,3S,4R,5R)-4-[17-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-oxoheptadecyl]-2-[[[(2R,3S,4R,5R)-4-[17-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-oxoheptadecyl]-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxypentoxy-methylphosphinic acid?

5-[[(2R,3S,4R,5R)-4-[17-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-oxoheptadecyl]-2-[[[(2R,3S,4R,5R)-4-[17-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-oxoheptadecyl]-2-[[[(2R,3S,4R,5R)-4-[17-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-oxoheptadecyl]-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxypentoxy-methylphosphinic acid has a molecular weight of 2467.57 g/mol, XLogP of 6.82, 87 rotatable bonds, 20 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(2R,3S,4R,5R)-4-[17-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-oxoheptadecyl]-2-[[[(2R,3S,4R,5R)-4-[17-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-oxoheptadecyl]-2-[[[(2R,3S,4R,5R)-4-[17-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-oxoheptadecyl]-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxypentoxy-methylphosphinic acid is sourced from PubChem (CID 167637453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).