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

C54H103NO31P4S4-4 — CID 167676506

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

N-[(2R,4R,5R)-2-[5-[3-[2,2-bis[3-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutoxy-oxidophosphinothioyl]oxypropoxymethyl]-3-[4-[methoxy(oxido)phosphinothioyl]oxybutoxy]propoxy]propoxy-sulfidophosphoryl]pentoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (PubChem CID 167676506) has the molecular formula C54H103NO31P4S4-4 and a molecular weight of 1514.56 g/mol. Its IUPAC name is N-[(2R,4R,5R)-2-[5-[3-[2,2-bis[3-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutoxy-oxidophosphinothioyl]oxypropoxymethyl]-3-[4-[methoxy(oxido)phosphinothioyl]oxybutoxy]propoxy]propoxy-sulfidophosphoryl]pentoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2R,4R,5R)-2-[5-[3-[2,2-bis[3-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutoxy-oxidophosphinothioyl]oxypropoxymethyl]-3-[4-[methoxy(oxido)phosphinothioyl]oxybutoxy]propoxy]propoxy-sulfidophosphoryl]pentoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• PubChem CID: 167676506
• Molecular Formula: C54H103NO31P4S4-4
• Molecular Weight: 1514.56 g/mol
• Exact Mass: 1513.44
• IUPAC Name: N-[(2R,4R,5R)-2-[5-[3-[2,2-bis[3-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutoxy-oxidophosphinothioyl]oxypropoxymethyl]-3-[4-[methoxy(oxido)phosphinothioyl]oxybutoxy]propoxy]propoxy-sulfidophosphoryl]pentoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• SMILES: COP([O-])(=S)OCCCCOCC(COCCCOP(=O)([S-])CCCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1NC(C)=O)(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
• InChI: InChI=1S/C54H107NO31P4S4/c1-38-45(60)47(62)41(31-56)84-51(38)75-22-8-11-25-80-89(68,93)82-28-15-19-73-36-54(34-71-17-7-10-24-79-88(67,92)70-4,37-74-20-16-29-83-90(69,94)81-26-12-9-23-76-52-39(2)46(61)48(63)42(32-57)85-52)35-72-18-14-27-78-87(66,91)30-13-5-6-21-77-53-44(55-40(3)59)50(65)49(64)43(33-58)86-53/h38-39,41-53,56-58,60-65H,5-37H2,1-4H3,(H,55,59)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/p-4/t38?,39?,41?,42?,43?,44?,45-,46-,47+,48+,49+,50-,51-,52-,53-,54?,87?,88?,89?,90?/m1/s1
• InChIKey: UWVMNFSVIWOJTC-GETWDUTQSA-J
• XLogP: -0.90
• TPSA: 454.33 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 35
• Rotatable Bonds: 55
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1514.56
LogP ≤ 5	-0.90
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	35

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

The IUPAC name of N-[(2R,4R,5R)-2-[5-[3-[2,2-bis[3-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutoxy-oxidophosphinothioyl]oxypropoxymethyl]-3-[4-[methoxy(oxido)phosphinothioyl]oxybutoxy]propoxy]propoxy-sulfidophosphoryl]pentoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (CID 167676506) is N-[(2R,4R,5R)-2-[5-[3-[2,2-bis[3-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutoxy-oxidophosphinothioyl]oxypropoxymethyl]-3-[4-[methoxy(oxido)phosphinothioyl]oxybutoxy]propoxy]propoxy-sulfidophosphoryl]pentoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.

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

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

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

The InChIKey is UWVMNFSVIWOJTC-GETWDUTQSA-J. The full InChI is InChI=1S/C54H107NO31P4S4/c1-38-45(60)47(62)41(31-56)84-51(38)75-22-8-11-25-80-89(68,93)82-28-15-19-73-36-54(34-71-17-7-10-24-79-88(67,92)70-4,37-74-20-16-29-83-90(69,94)81-26-12-9-23-76-52-39(2)46(61)48(63)42(32-57)85-52)35-72-18-14-27-78-87(66,91)30-13-5-6-21-77-53-44(55-40(3)59)50(65)49(64)43(33-58)86-53/h38-39,41-53,56-58,60-65H,5-37H2,1-4H3,(H,55,59)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/p-4/t38?,39?,41?,42?,43?,44?,45-,46-,47+,48+,49+,50-,51-,52-,53-,54?,87?,88?,89?,90?/m1/s1.

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

N-[(2R,4R,5R)-2-[5-[3-[2,2-bis[3-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutoxy-oxidophosphinothioyl]oxypropoxymethyl]-3-[4-[methoxy(oxido)phosphinothioyl]oxybutoxy]propoxy]propoxy-sulfidophosphoryl]pentoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide has a molecular weight of 1514.56 g/mol, XLogP of -0.90, 55 rotatable bonds, 10 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,4R,5R)-2-[5-[3-[2,2-bis[3-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutoxy-oxidophosphinothioyl]oxypropoxymethyl]-3-[4-[methoxy(oxido)phosphinothioyl]oxybutoxy]propoxy]propoxy-sulfidophosphoryl]pentoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is sourced from PubChem (CID 167676506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).