[(2R,5S)-2-[[[3-[3-[6-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxy]-2,2-bis[3-[6-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxymethyl]propoxy]-hydroxyphosphoryl]oxymethyl]-5-methyloxolan-3-yl] methyl hydrogen phosphate

C63H122N3O42P5 — CID 121246005

About [(2R,5S)-2-[[[3-[3-[6-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxy]-2,2-bis[3-[6-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxymethyl]propoxy]-hydroxyphosphoryl]oxymethyl]-5-methyloxolan-3-yl] methyl hydrogen phosphate

[(2R,5S)-2-[[[3-[3-[6-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxy]-2,2-bis[3-[6-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxymethyl]propoxy]-hydroxyphosphoryl]oxymethyl]-5-methyloxolan-3-yl] methyl hydrogen phosphate (PubChem CID 121246005) has the molecular formula C63H122N3O42P5 and a molecular weight of 1748.52 g/mol. Its IUPAC name is [(2R,5S)-2-[[[3-[3-[6-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxy]-2,2-bis[3-[6-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxymethyl]propoxy]-hydroxyphosphoryl]oxymethyl]-5-methyloxolan-3-yl] methyl hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,5S)-2-[[[3-[3-[6-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxy]-2,2-bis[3-[6-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxymethyl]propoxy]-hydroxyphosphoryl]oxymethyl]-5-methyloxolan-3-yl] methyl hydrogen phosphate
• PubChem CID: 121246005
• Molecular Formula: C63H122N3O42P5
• Molecular Weight: 1748.52 g/mol
• Exact Mass: 1747.62
• IUPAC Name: [(2R,5S)-2-[[[3-[3-[6-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxy]-2,2-bis[3-[6-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxymethyl]propoxy]-hydroxyphosphoryl]oxymethyl]-5-methyloxolan-3-yl] methyl hydrogen phosphate
• SMILES: COP(=O)(O)OC1C[C@H](C)O[C@@H]1COP(=O)(O)OCC(COCCCOP(=O)(O)OCCCCCCO[C@@H]1OC(CO)[C@H](O)C(O)[C@@H]1NC(C)=O)(COCCCOP(=O)(O)OCCCCCCO[C@@H]1OC(CO)[C@H](O)C(O)[C@@H]1NC(C)=O)COCCCOP(=O)(O)OCCCCCCO[C@@H]1OC(CO)[C@H](O)C(O)[C@@H]1NC(C)=O
• InChI: InChI=1S/C63H122N3O42P5/c1-42-33-46(108-109(79,80)89-5)50(104-42)37-102-113(87,88)103-41-63(38-90-21-18-30-99-110(81,82)96-27-15-9-6-12-24-93-60-51(64-43(2)70)57(76)54(73)47(34-67)105-60,39-91-22-19-31-100-111(83,84)97-28-16-10-7-13-25-94-61-52(65-44(3)71)58(77)55(74)48(35-68)106-61)40-92-23-20-32-101-112(85,86)98-29-17-11-8-14-26-95-62-53(66-45(4)72)59(78)56(75)49(36-69)107-62/h42,46-62,67-69,73-78H,6-41H2,1-5H3,(H,64,70)(H,65,71)(H,66,72)(H,79,80)(H,81,82)(H,83,84)(H,85,86)(H,87,88)/t42-,46?,47?,48?,49?,50+,51-,52-,53-,54-,55-,56-,57?,58?,59?,60+,61+,62+,63?/m0/s1
• InChIKey: IACWSNTXXQHMKE-QUYXAENISA-N
• XLogP: -0.40
• TPSA: 640.47 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 37
• Rotatable Bonds: 63
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1748.52
LogP ≤ 5	-0.40
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	37

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,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxy]-2,2-bis[3-[6-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxymethyl]propoxy]-hydroxyphosphoryl]oxymethyl]-5-methyloxolan-3-yl] methyl hydrogen phosphate?

The IUPAC name of [(2R,5S)-2-[[[3-[3-[6-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxy]-2,2-bis[3-[6-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxymethyl]propoxy]-hydroxyphosphoryl]oxymethyl]-5-methyloxolan-3-yl] methyl hydrogen phosphate (CID 121246005) is [(2R,5S)-2-[[[3-[3-[6-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxy]-2,2-bis[3-[6-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxymethyl]propoxy]-hydroxyphosphoryl]oxymethyl]-5-methyloxolan-3-yl] methyl hydrogen phosphate.

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

The canonical SMILES for [(2R,5S)-2-[[[3-[3-[6-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxy]-2,2-bis[3-[6-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxymethyl]propoxy]-hydroxyphosphoryl]oxymethyl]-5-methyloxolan-3-yl] methyl hydrogen phosphate is COP(=O)(O)OC1C[C@H](C)O[C@@H]1COP(=O)(O)OCC(COCCCOP(=O)(O)OCCCCCCO[C@@H]1OC(CO)[C@H](O)C(O)[C@@H]1NC(C)=O)(COCCCOP(=O)(O)OCCCCCCO[C@@H]1OC(CO)[C@H](O)C(O)[C@@H]1NC(C)=O)COCCCOP(=O)(O)OCCCCCCO[C@@H]1OC(CO)[C@H](O)C(O)[C@@H]1NC(C)=O.

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

The InChIKey is IACWSNTXXQHMKE-QUYXAENISA-N. The full InChI is InChI=1S/C63H122N3O42P5/c1-42-33-46(108-109(79,80)89-5)50(104-42)37-102-113(87,88)103-41-63(38-90-21-18-30-99-110(81,82)96-27-15-9-6-12-24-93-60-51(64-43(2)70)57(76)54(73)47(34-67)105-60,39-91-22-19-31-100-111(83,84)97-28-16-10-7-13-25-94-61-52(65-44(3)71)58(77)55(74)48(35-68)106-61)40-92-23-20-32-101-112(85,86)98-29-17-11-8-14-26-95-62-53(66-45(4)72)59(78)56(75)49(36-69)107-62/h42,46-62,67-69,73-78H,6-41H2,1-5H3,(H,64,70)(H,65,71)(H,66,72)(H,79,80)(H,81,82)(H,83,84)(H,85,86)(H,87,88)/t42-,46?,47?,48?,49?,50+,51-,52-,53-,54-,55-,56-,57?,58?,59?,60+,61+,62+,63?/m0/s1.

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

[(2R,5S)-2-[[[3-[3-[6-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxy]-2,2-bis[3-[6-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxymethyl]propoxy]-hydroxyphosphoryl]oxymethyl]-5-methyloxolan-3-yl] methyl hydrogen phosphate has a molecular weight of 1748.52 g/mol, XLogP of -0.40, 63 rotatable bonds, 17 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,5S)-2-[[[3-[3-[6-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxy]-2,2-bis[3-[6-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxymethyl]propoxy]-hydroxyphosphoryl]oxymethyl]-5-methyloxolan-3-yl] methyl hydrogen phosphate is sourced from PubChem (CID 121246005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).