2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl 3-[3-[2,2-bis[3-[3-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy-hydroxyphosphoryl]oxypropoxy-hydroxyphosphoryl]oxypropoxymethyl]-3-(4,4-dimethylpentoxy)propoxy]propoxy-hydroxyphosphoryl]oxypropyl phosphate

C60H118N3O46P6- — CID 170776227

About 2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl 3-[3-[2,2-bis[3-[3-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy-hydroxyphosphoryl]oxypropoxy-hydroxyphosphoryl]oxypropoxymethyl]-3-(4,4-dimethylpentoxy)propoxy]propoxy-hydroxyphosphoryl]oxypropyl phosphate

2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl 3-[3-[2,2-bis[3-[3-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy-hydroxyphosphoryl]oxypropoxy-hydroxyphosphoryl]oxypropoxymethyl]-3-(4,4-dimethylpentoxy)propoxy]propoxy-hydroxyphosphoryl]oxypropyl phosphate (PubChem CID 170776227) has the molecular formula C60H118N3O46P6- and a molecular weight of 1803.42 g/mol. Its IUPAC name is 2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl 3-[3-[2,2-bis[3-[3-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy-hydroxyphosphoryl]oxypropoxy-hydroxyphosphoryl]oxypropoxymethyl]-3-(4,4-dimethylpentoxy)propoxy]propoxy-hydroxyphosphoryl]oxypropyl phosphate.

Molecular Properties

• Compound Name: 2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl 3-[3-[2,2-bis[3-[3-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy-hydroxyphosphoryl]oxypropoxy-hydroxyphosphoryl]oxypropoxymethyl]-3-(4,4-dimethylpentoxy)propoxy]propoxy-hydroxyphosphoryl]oxypropyl phosphate
• PubChem CID: 170776227
• Molecular Formula: C60H118N3O46P6-
• Molecular Weight: 1803.42 g/mol
• Exact Mass: 1802.54
• IUPAC Name: 2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl 3-[3-[2,2-bis[3-[3-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy-hydroxyphosphoryl]oxypropoxy-hydroxyphosphoryl]oxypropoxymethyl]-3-(4,4-dimethylpentoxy)propoxy]propoxy-hydroxyphosphoryl]oxypropyl phosphate
• SMILES: CC(=O)N[C@H]1[C@H](OCCOP(=O)([O-])OCCCOP(=O)(O)OCCCOCC(COCCCOP(=O)(O)OCCCOP(=O)(O)OCCO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)(COCCCOP(=O)(O)OCCCOP(=O)(O)OCCO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)COCCCC(C)(C)C)O[C@H](CO)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C60H119N3O46P6/c1-41(67)61-47-53(73)50(70)44(34-64)107-56(47)92-28-31-104-113(82,83)101-25-11-22-98-110(76,77)95-19-8-16-89-38-60(37-88-15-7-14-59(4,5)6,39-90-17-9-20-96-111(78,79)99-23-12-26-102-114(84,85)105-32-29-93-57-48(62-42(2)68)54(74)51(71)45(35-65)108-57)40-91-18-10-21-97-112(80,81)100-24-13-27-103-115(86,87)106-33-30-94-58-49(63-43(3)69)55(75)52(72)46(36-66)109-58/h44-58,64-66,70-75H,7-40H2,1-6H3,(H,61,67)(H,62,68)(H,63,69)(H,76,77)(H,78,79)(H,80,81)(H,82,83)(H,84,85)(H,86,87)/p-1/t44-,45-,46-,47-,48-,49-,50+,51+,52+,53-,54-,55-,56-,57-,58-/m1/s1
• InChIKey: ACTDUSHUVJTLJC-GHCBBXFHSA-M
• XLogP: -2.74
• TPSA: 699.06 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 41
• Rotatable Bonds: 65
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1803.42
LogP ≤ 5	-2.74
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	41

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 2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl 3-[3-[2,2-bis[3-[3-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy-hydroxyphosphoryl]oxypropoxy-hydroxyphosphoryl]oxypropoxymethyl]-3-(4,4-dimethylpentoxy)propoxy]propoxy-hydroxyphosphoryl]oxypropyl phosphate?

The IUPAC name of 2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl 3-[3-[2,2-bis[3-[3-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy-hydroxyphosphoryl]oxypropoxy-hydroxyphosphoryl]oxypropoxymethyl]-3-(4,4-dimethylpentoxy)propoxy]propoxy-hydroxyphosphoryl]oxypropyl phosphate (CID 170776227) is 2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl 3-[3-[2,2-bis[3-[3-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy-hydroxyphosphoryl]oxypropoxy-hydroxyphosphoryl]oxypropoxymethyl]-3-(4,4-dimethylpentoxy)propoxy]propoxy-hydroxyphosphoryl]oxypropyl phosphate.

What is the SMILES notation for 2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl 3-[3-[2,2-bis[3-[3-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy-hydroxyphosphoryl]oxypropoxy-hydroxyphosphoryl]oxypropoxymethyl]-3-(4,4-dimethylpentoxy)propoxy]propoxy-hydroxyphosphoryl]oxypropyl phosphate?

The canonical SMILES for 2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl 3-[3-[2,2-bis[3-[3-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy-hydroxyphosphoryl]oxypropoxy-hydroxyphosphoryl]oxypropoxymethyl]-3-(4,4-dimethylpentoxy)propoxy]propoxy-hydroxyphosphoryl]oxypropyl phosphate is CC(=O)N[C@H]1[C@H](OCCOP(=O)([O-])OCCCOP(=O)(O)OCCCOCC(COCCCOP(=O)(O)OCCCOP(=O)(O)OCCO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)(COCCCOP(=O)(O)OCCCOP(=O)(O)OCCO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)COCCCC(C)(C)C)O[C@H](CO)[C@H](O)[C@@H]1O.

What is the InChIKey of 2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl 3-[3-[2,2-bis[3-[3-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy-hydroxyphosphoryl]oxypropoxy-hydroxyphosphoryl]oxypropoxymethyl]-3-(4,4-dimethylpentoxy)propoxy]propoxy-hydroxyphosphoryl]oxypropyl phosphate?

The InChIKey is ACTDUSHUVJTLJC-GHCBBXFHSA-M. The full InChI is InChI=1S/C60H119N3O46P6/c1-41(67)61-47-53(73)50(70)44(34-64)107-56(47)92-28-31-104-113(82,83)101-25-11-22-98-110(76,77)95-19-8-16-89-38-60(37-88-15-7-14-59(4,5)6,39-90-17-9-20-96-111(78,79)99-23-12-26-102-114(84,85)105-32-29-93-57-48(62-42(2)68)54(74)51(71)45(35-65)108-57)40-91-18-10-21-97-112(80,81)100-24-13-27-103-115(86,87)106-33-30-94-58-49(63-43(3)69)55(75)52(72)46(36-66)109-58/h44-58,64-66,70-75H,7-40H2,1-6H3,(H,61,67)(H,62,68)(H,63,69)(H,76,77)(H,78,79)(H,80,81)(H,82,83)(H,84,85)(H,86,87)/p-1/t44-,45-,46-,47-,48-,49-,50+,51+,52+,53-,54-,55-,56-,57-,58-/m1/s1.

What are the key properties of 2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl 3-[3-[2,2-bis[3-[3-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy-hydroxyphosphoryl]oxypropoxy-hydroxyphosphoryl]oxypropoxymethyl]-3-(4,4-dimethylpentoxy)propoxy]propoxy-hydroxyphosphoryl]oxypropyl phosphate?

2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl 3-[3-[2,2-bis[3-[3-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy-hydroxyphosphoryl]oxypropoxy-hydroxyphosphoryl]oxypropoxymethyl]-3-(4,4-dimethylpentoxy)propoxy]propoxy-hydroxyphosphoryl]oxypropyl phosphate has a molecular weight of 1803.42 g/mol, XLogP of -2.74, 65 rotatable bonds, 17 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl 3-[3-[2,2-bis[3-[3-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy-hydroxyphosphoryl]oxypropoxy-hydroxyphosphoryl]oxypropoxymethyl]-3-(4,4-dimethylpentoxy)propoxy]propoxy-hydroxyphosphoryl]oxypropyl phosphate is sourced from PubChem (CID 170776227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).