N-[(2R,4R,5R)-2-[4-[3-[2-[3-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutoxy-oxidophosphinothioyl]oxypropoxymethyl]-2-[3-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutoxy-sulfidophosphoryl]oxypropoxymethyl]-3-[6-[methoxy(oxido)phosphinothioyl]oxyhexoxy]propoxy]propoxy-oxidophosphinothioyl]oxybutoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

C55H105NO32P4S4-4 — CID 149231594

About N-[(2R,4R,5R)-2-[4-[3-[2-[3-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutoxy-oxidophosphinothioyl]oxypropoxymethyl]-2-[3-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutoxy-sulfidophosphoryl]oxypropoxymethyl]-3-[6-[methoxy(oxido)phosphinothioyl]oxyhexoxy]propoxy]propoxy-oxidophosphinothioyl]oxybutoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

N-[(2R,4R,5R)-2-[4-[3-[2-[3-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutoxy-oxidophosphinothioyl]oxypropoxymethyl]-2-[3-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutoxy-sulfidophosphoryl]oxypropoxymethyl]-3-[6-[methoxy(oxido)phosphinothioyl]oxyhexoxy]propoxy]propoxy-oxidophosphinothioyl]oxybutoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (PubChem CID 149231594) has the molecular formula C55H105NO32P4S4-4 and a molecular weight of 1544.58 g/mol. Its IUPAC name is N-[(2R,4R,5R)-2-[4-[3-[2-[3-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutoxy-oxidophosphinothioyl]oxypropoxymethyl]-2-[3-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutoxy-sulfidophosphoryl]oxypropoxymethyl]-3-[6-[methoxy(oxido)phosphinothioyl]oxyhexoxy]propoxy]propoxy-oxidophosphinothioyl]oxybutoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2R,4R,5R)-2-[4-[3-[2-[3-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutoxy-oxidophosphinothioyl]oxypropoxymethyl]-2-[3-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutoxy-sulfidophosphoryl]oxypropoxymethyl]-3-[6-[methoxy(oxido)phosphinothioyl]oxyhexoxy]propoxy]propoxy-oxidophosphinothioyl]oxybutoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• PubChem CID: 149231594
• Molecular Formula: C55H105NO32P4S4-4
• Molecular Weight: 1544.58 g/mol
• Exact Mass: 1543.45
• IUPAC Name: N-[(2R,4R,5R)-2-[4-[3-[2-[3-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutoxy-oxidophosphinothioyl]oxypropoxymethyl]-2-[3-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutoxy-sulfidophosphoryl]oxypropoxymethyl]-3-[6-[methoxy(oxido)phosphinothioyl]oxyhexoxy]propoxy]propoxy-oxidophosphinothioyl]oxybutoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• SMILES: COP([O-])(=S)OCCCCCCOCC(COCCCOP(=O)([S-])OCCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)(COCCCOP([O-])(=S)OCCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)COCCCOP([O-])(=S)OCCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1NC(C)=O
• InChI: InChI=1S/C55H109NO32P4S4/c1-39-46(61)48(63)42(32-57)86-52(39)76-22-9-12-26-80-90(68,94)83-29-15-19-73-36-55(35-72-18-7-5-6-8-25-79-89(67,93)71-4,37-74-20-16-30-84-91(69,95)81-27-13-10-23-77-53-40(2)47(62)49(64)43(33-58)87-53)38-75-21-17-31-85-92(70,96)82-28-14-11-24-78-54-45(56-41(3)60)51(66)50(65)44(34-59)88-54/h39-40,42-54,57-59,61-66H,5-38H2,1-4H3,(H,56,60)(H,67,93)(H,68,94)(H,69,95)(H,70,96)/p-4/t39?,40?,42?,43?,44?,45?,46-,47-,48+,49+,50+,51-,52-,53-,54-,55?,89?,90?,91?,92?/m1/s1
• InChIKey: XKKGCUSSBYBAOH-RPEHNKATSA-J
• XLogP: -0.57
• TPSA: 463.56 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 36
• Rotatable Bonds: 57
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1544.58
LogP ≤ 5	-0.57
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2R,4R,5R)-2-[4-[3-[2-[3-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutoxy-oxidophosphinothioyl]oxypropoxymethyl]-2-[3-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutoxy-sulfidophosphoryl]oxypropoxymethyl]-3-[6-[methoxy(oxido)phosphinothioyl]oxyhexoxy]propoxy]propoxy-oxidophosphinothioyl]oxybutoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

The IUPAC name of N-[(2R,4R,5R)-2-[4-[3-[2-[3-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutoxy-oxidophosphinothioyl]oxypropoxymethyl]-2-[3-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutoxy-sulfidophosphoryl]oxypropoxymethyl]-3-[6-[methoxy(oxido)phosphinothioyl]oxyhexoxy]propoxy]propoxy-oxidophosphinothioyl]oxybutoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (CID 149231594) is N-[(2R,4R,5R)-2-[4-[3-[2-[3-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutoxy-oxidophosphinothioyl]oxypropoxymethyl]-2-[3-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutoxy-sulfidophosphoryl]oxypropoxymethyl]-3-[6-[methoxy(oxido)phosphinothioyl]oxyhexoxy]propoxy]propoxy-oxidophosphinothioyl]oxybutoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.

What is the SMILES notation for N-[(2R,4R,5R)-2-[4-[3-[2-[3-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutoxy-oxidophosphinothioyl]oxypropoxymethyl]-2-[3-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutoxy-sulfidophosphoryl]oxypropoxymethyl]-3-[6-[methoxy(oxido)phosphinothioyl]oxyhexoxy]propoxy]propoxy-oxidophosphinothioyl]oxybutoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

The canonical SMILES for N-[(2R,4R,5R)-2-[4-[3-[2-[3-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutoxy-oxidophosphinothioyl]oxypropoxymethyl]-2-[3-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutoxy-sulfidophosphoryl]oxypropoxymethyl]-3-[6-[methoxy(oxido)phosphinothioyl]oxyhexoxy]propoxy]propoxy-oxidophosphinothioyl]oxybutoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is COP([O-])(=S)OCCCCCCOCC(COCCCOP(=O)([S-])OCCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)(COCCCOP([O-])(=S)OCCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)COCCCOP([O-])(=S)OCCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1NC(C)=O.

What is the InChIKey of N-[(2R,4R,5R)-2-[4-[3-[2-[3-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutoxy-oxidophosphinothioyl]oxypropoxymethyl]-2-[3-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutoxy-sulfidophosphoryl]oxypropoxymethyl]-3-[6-[methoxy(oxido)phosphinothioyl]oxyhexoxy]propoxy]propoxy-oxidophosphinothioyl]oxybutoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

The InChIKey is XKKGCUSSBYBAOH-RPEHNKATSA-J. The full InChI is InChI=1S/C55H109NO32P4S4/c1-39-46(61)48(63)42(32-57)86-52(39)76-22-9-12-26-80-90(68,94)83-29-15-19-73-36-55(35-72-18-7-5-6-8-25-79-89(67,93)71-4,37-74-20-16-30-84-91(69,95)81-27-13-10-23-77-53-40(2)47(62)49(64)43(33-58)87-53)38-75-21-17-31-85-92(70,96)82-28-14-11-24-78-54-45(56-41(3)60)51(66)50(65)44(34-59)88-54/h39-40,42-54,57-59,61-66H,5-38H2,1-4H3,(H,56,60)(H,67,93)(H,68,94)(H,69,95)(H,70,96)/p-4/t39?,40?,42?,43?,44?,45?,46-,47-,48+,49+,50+,51-,52-,53-,54-,55?,89?,90?,91?,92?/m1/s1.

What are the key properties of N-[(2R,4R,5R)-2-[4-[3-[2-[3-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutoxy-oxidophosphinothioyl]oxypropoxymethyl]-2-[3-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutoxy-sulfidophosphoryl]oxypropoxymethyl]-3-[6-[methoxy(oxido)phosphinothioyl]oxyhexoxy]propoxy]propoxy-oxidophosphinothioyl]oxybutoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

N-[(2R,4R,5R)-2-[4-[3-[2-[3-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutoxy-oxidophosphinothioyl]oxypropoxymethyl]-2-[3-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutoxy-sulfidophosphoryl]oxypropoxymethyl]-3-[6-[methoxy(oxido)phosphinothioyl]oxyhexoxy]propoxy]propoxy-oxidophosphinothioyl]oxybutoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide has a molecular weight of 1544.58 g/mol, XLogP of -0.57, 57 rotatable bonds, 10 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,4R,5R)-2-[4-[3-[2-[3-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutoxy-oxidophosphinothioyl]oxypropoxymethyl]-2-[3-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutoxy-sulfidophosphoryl]oxypropoxymethyl]-3-[6-[methoxy(oxido)phosphinothioyl]oxyhexoxy]propoxy]propoxy-oxidophosphinothioyl]oxybutoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is sourced from PubChem (CID 149231594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).