[(2R,5S)-2-[[[3-[3-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxy]-2,2-bis[3-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxymethyl]propoxy]-hydroxyphosphoryl]oxymethyl]-5-methyloxolan-3-yl]oxy-propan-2-ylphosphinic acid

C65H126N3O41P5 — CID 160922684

About [(2R,5S)-2-[[[3-[3-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxy]-2,2-bis[3-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxymethyl]propoxy]-hydroxyphosphoryl]oxymethyl]-5-methyloxolan-3-yl]oxy-propan-2-ylphosphinic acid

[(2R,5S)-2-[[[3-[3-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxy]-2,2-bis[3-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxymethyl]propoxy]-hydroxyphosphoryl]oxymethyl]-5-methyloxolan-3-yl]oxy-propan-2-ylphosphinic acid (PubChem CID 160922684) has the molecular formula C65H126N3O41P5 and a molecular weight of 1760.57 g/mol. Its IUPAC name is [(2R,5S)-2-[[[3-[3-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxy]-2,2-bis[3-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxymethyl]propoxy]-hydroxyphosphoryl]oxymethyl]-5-methyloxolan-3-yl]oxy-propan-2-ylphosphinic acid.

Molecular Properties

• Compound Name: [(2R,5S)-2-[[[3-[3-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxy]-2,2-bis[3-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxymethyl]propoxy]-hydroxyphosphoryl]oxymethyl]-5-methyloxolan-3-yl]oxy-propan-2-ylphosphinic acid
• PubChem CID: 160922684
• Molecular Formula: C65H126N3O41P5
• Molecular Weight: 1760.57 g/mol
• Exact Mass: 1759.66
• IUPAC Name: [(2R,5S)-2-[[[3-[3-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxy]-2,2-bis[3-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxymethyl]propoxy]-hydroxyphosphoryl]oxymethyl]-5-methyloxolan-3-yl]oxy-propan-2-ylphosphinic acid
• SMILES: CC(=O)NC1[C@H](OCCCCCCOP(=O)(O)OCCCOCC(COCCCOP(=O)(O)OCCCCCCO[C@@H]2OC(CO)[C@H](O)[C@H](O)C2NC(C)=O)(COCCCOP(=O)(O)OCCCCCCO[C@@H]2OC(CO)[C@H](O)[C@H](O)C2NC(C)=O)COP(=O)(O)OC[C@H]2O[C@@H](C)CC2OP(=O)(O)C(C)C)OC(CO)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C65H126N3O41P5/c1-43(2)110(81,82)109-48-34-44(3)105-52(48)38-103-114(89,90)104-42-65(39-91-22-19-31-100-111(83,84)97-28-16-10-7-13-25-94-62-53(66-45(4)72)59(78)56(75)49(35-69)106-62,40-92-23-20-32-101-112(85,86)98-29-17-11-8-14-26-95-63-54(67-46(5)73)60(79)57(76)50(36-70)107-63)41-93-24-21-33-102-113(87,88)99-30-18-12-9-15-27-96-64-55(68-47(6)74)61(80)58(77)51(37-71)108-64/h43-44,48-64,69-71,75-80H,7-42H2,1-6H3,(H,66,72)(H,67,73)(H,68,74)(H,81,82)(H,83,84)(H,85,86)(H,87,88)(H,89,90)/t44-,48?,49?,50?,51?,52+,53?,54?,55?,56-,57-,58-,59+,60+,61+,62+,63+,64+,65?/m0/s1
• InChIKey: SSFVAWQAXZXLJG-RMEZPQIOSA-N
• XLogP: 0.45
• TPSA: 631.24 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 36
• Rotatable Bonds: 63
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1760.57
LogP ≤ 5	0.45
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	36

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,5S)-2-[[[3-[3-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxy]-2,2-bis[3-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxymethyl]propoxy]-hydroxyphosphoryl]oxymethyl]-5-methyloxolan-3-yl]oxy-propan-2-ylphosphinic acid?

The IUPAC name of [(2R,5S)-2-[[[3-[3-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxy]-2,2-bis[3-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxymethyl]propoxy]-hydroxyphosphoryl]oxymethyl]-5-methyloxolan-3-yl]oxy-propan-2-ylphosphinic acid (CID 160922684) is [(2R,5S)-2-[[[3-[3-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxy]-2,2-bis[3-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxymethyl]propoxy]-hydroxyphosphoryl]oxymethyl]-5-methyloxolan-3-yl]oxy-propan-2-ylphosphinic acid.

What is the SMILES notation for [(2R,5S)-2-[[[3-[3-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxy]-2,2-bis[3-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxymethyl]propoxy]-hydroxyphosphoryl]oxymethyl]-5-methyloxolan-3-yl]oxy-propan-2-ylphosphinic acid?

The canonical SMILES for [(2R,5S)-2-[[[3-[3-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxy]-2,2-bis[3-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxymethyl]propoxy]-hydroxyphosphoryl]oxymethyl]-5-methyloxolan-3-yl]oxy-propan-2-ylphosphinic acid is CC(=O)NC1[C@H](OCCCCCCOP(=O)(O)OCCCOCC(COCCCOP(=O)(O)OCCCCCCO[C@@H]2OC(CO)[C@H](O)[C@H](O)C2NC(C)=O)(COCCCOP(=O)(O)OCCCCCCO[C@@H]2OC(CO)[C@H](O)[C@H](O)C2NC(C)=O)COP(=O)(O)OC[C@H]2O[C@@H](C)CC2OP(=O)(O)C(C)C)OC(CO)[C@H](O)[C@@H]1O.

What is the InChIKey of [(2R,5S)-2-[[[3-[3-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxy]-2,2-bis[3-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxymethyl]propoxy]-hydroxyphosphoryl]oxymethyl]-5-methyloxolan-3-yl]oxy-propan-2-ylphosphinic acid?

The InChIKey is SSFVAWQAXZXLJG-RMEZPQIOSA-N. The full InChI is InChI=1S/C65H126N3O41P5/c1-43(2)110(81,82)109-48-34-44(3)105-52(48)38-103-114(89,90)104-42-65(39-91-22-19-31-100-111(83,84)97-28-16-10-7-13-25-94-62-53(66-45(4)72)59(78)56(75)49(35-69)106-62,40-92-23-20-32-101-112(85,86)98-29-17-11-8-14-26-95-63-54(67-46(5)73)60(79)57(76)50(36-70)107-63)41-93-24-21-33-102-113(87,88)99-30-18-12-9-15-27-96-64-55(68-47(6)74)61(80)58(77)51(37-71)108-64/h43-44,48-64,69-71,75-80H,7-42H2,1-6H3,(H,66,72)(H,67,73)(H,68,74)(H,81,82)(H,83,84)(H,85,86)(H,87,88)(H,89,90)/t44-,48?,49?,50?,51?,52+,53?,54?,55?,56-,57-,58-,59+,60+,61+,62+,63+,64+,65?/m0/s1.

What are the key properties of [(2R,5S)-2-[[[3-[3-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxy]-2,2-bis[3-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxymethyl]propoxy]-hydroxyphosphoryl]oxymethyl]-5-methyloxolan-3-yl]oxy-propan-2-ylphosphinic acid?

[(2R,5S)-2-[[[3-[3-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxy]-2,2-bis[3-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxymethyl]propoxy]-hydroxyphosphoryl]oxymethyl]-5-methyloxolan-3-yl]oxy-propan-2-ylphosphinic acid has a molecular weight of 1760.57 g/mol, XLogP of 0.45, 63 rotatable bonds, 17 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,5S)-2-[[[3-[3-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxy]-2,2-bis[3-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxymethyl]propoxy]-hydroxyphosphoryl]oxymethyl]-5-methyloxolan-3-yl]oxy-propan-2-ylphosphinic acid is sourced from PubChem (CID 160922684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).