N-[(2R,4R,5R)-2-[4-[3-[2-[3-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutoxy-hydroxyphosphinothioyl]oxypropoxymethyl]-2-[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropoxy-hydroxyphosphinothioyl]oxypropoxymethyl]-3-[3-[hydroxy(methoxy)phosphinothioyl]oxypropoxy]propoxy]propoxy-hydroxyphosphinothioyl]oxybutoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

C51H101NO32P4S4 — CID 160646918

About N-[(2R,4R,5R)-2-[4-[3-[2-[3-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutoxy-hydroxyphosphinothioyl]oxypropoxymethyl]-2-[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropoxy-hydroxyphosphinothioyl]oxypropoxymethyl]-3-[3-[hydroxy(methoxy)phosphinothioyl]oxypropoxy]propoxy]propoxy-hydroxyphosphinothioyl]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-hydroxyphosphinothioyl]oxypropoxymethyl]-2-[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropoxy-hydroxyphosphinothioyl]oxypropoxymethyl]-3-[3-[hydroxy(methoxy)phosphinothioyl]oxypropoxy]propoxy]propoxy-hydroxyphosphinothioyl]oxybutoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (PubChem CID 160646918) has the molecular formula C51H101NO32P4S4 and a molecular weight of 1492.51 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-hydroxyphosphinothioyl]oxypropoxymethyl]-2-[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropoxy-hydroxyphosphinothioyl]oxypropoxymethyl]-3-[3-[hydroxy(methoxy)phosphinothioyl]oxypropoxy]propoxy]propoxy-hydroxyphosphinothioyl]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-hydroxyphosphinothioyl]oxypropoxymethyl]-2-[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropoxy-hydroxyphosphinothioyl]oxypropoxymethyl]-3-[3-[hydroxy(methoxy)phosphinothioyl]oxypropoxy]propoxy]propoxy-hydroxyphosphinothioyl]oxybutoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• PubChem CID: 160646918
• Molecular Formula: C51H101NO32P4S4
• Molecular Weight: 1492.51 g/mol
• Exact Mass: 1491.41
• 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-hydroxyphosphinothioyl]oxypropoxymethyl]-2-[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropoxy-hydroxyphosphinothioyl]oxypropoxymethyl]-3-[3-[hydroxy(methoxy)phosphinothioyl]oxypropoxy]propoxy]propoxy-hydroxyphosphinothioyl]oxybutoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• SMILES: COP(O)(=S)OCCCOCC(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)COCCCOP(O)(=S)OCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C
• InChI: InChI=1S/C51H101NO32P4S4/c1-35-42(57)44(59)38(28-53)82-48(35)72-18-5-7-21-76-86(64,90)78-24-10-15-69-32-51(31-68-14-9-23-75-85(63,89)67-4,34-71-17-12-26-80-88(66,92)81-27-13-20-73-49-36(2)43(58)45(60)39(29-54)83-49)33-70-16-11-25-79-87(65,91)77-22-8-6-19-74-50-41(52-37(3)56)47(62)46(61)40(30-55)84-50/h35-36,38-50,53-55,57-62H,5-34H2,1-4H3,(H,52,56)(H,63,89)(H,64,90)(H,65,91)(H,66,92)/t35?,36?,38?,39?,40?,41?,42-,43-,44+,45+,46+,47-,48-,49-,50-,51?,85?,86?,87?,88?/m1/s1
• InChIKey: RJXBYZPGZZSQCD-UMPNIDFGSA-N
• XLogP: -0.68
• TPSA: 458.23 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 32
• Rotatable Bonds: 53
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1492.51
LogP ≤ 5	-0.68
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	32

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 N-[(2R,4R,5R)-2-[4-[3-[2-[3-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutoxy-hydroxyphosphinothioyl]oxypropoxymethyl]-2-[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropoxy-hydroxyphosphinothioyl]oxypropoxymethyl]-3-[3-[hydroxy(methoxy)phosphinothioyl]oxypropoxy]propoxy]propoxy-hydroxyphosphinothioyl]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-hydroxyphosphinothioyl]oxypropoxymethyl]-2-[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropoxy-hydroxyphosphinothioyl]oxypropoxymethyl]-3-[3-[hydroxy(methoxy)phosphinothioyl]oxypropoxy]propoxy]propoxy-hydroxyphosphinothioyl]oxybutoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (CID 160646918) is N-[(2R,4R,5R)-2-[4-[3-[2-[3-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutoxy-hydroxyphosphinothioyl]oxypropoxymethyl]-2-[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropoxy-hydroxyphosphinothioyl]oxypropoxymethyl]-3-[3-[hydroxy(methoxy)phosphinothioyl]oxypropoxy]propoxy]propoxy-hydroxyphosphinothioyl]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-hydroxyphosphinothioyl]oxypropoxymethyl]-2-[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropoxy-hydroxyphosphinothioyl]oxypropoxymethyl]-3-[3-[hydroxy(methoxy)phosphinothioyl]oxypropoxy]propoxy]propoxy-hydroxyphosphinothioyl]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-hydroxyphosphinothioyl]oxypropoxymethyl]-2-[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropoxy-hydroxyphosphinothioyl]oxypropoxymethyl]-3-[3-[hydroxy(methoxy)phosphinothioyl]oxypropoxy]propoxy]propoxy-hydroxyphosphinothioyl]oxybutoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is COP(O)(=S)OCCCOCC(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)COCCCOP(O)(=S)OCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C.

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-hydroxyphosphinothioyl]oxypropoxymethyl]-2-[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropoxy-hydroxyphosphinothioyl]oxypropoxymethyl]-3-[3-[hydroxy(methoxy)phosphinothioyl]oxypropoxy]propoxy]propoxy-hydroxyphosphinothioyl]oxybutoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

The InChIKey is RJXBYZPGZZSQCD-UMPNIDFGSA-N. The full InChI is InChI=1S/C51H101NO32P4S4/c1-35-42(57)44(59)38(28-53)82-48(35)72-18-5-7-21-76-86(64,90)78-24-10-15-69-32-51(31-68-14-9-23-75-85(63,89)67-4,34-71-17-12-26-80-88(66,92)81-27-13-20-73-49-36(2)43(58)45(60)39(29-54)83-49)33-70-16-11-25-79-87(65,91)77-22-8-6-19-74-50-41(52-37(3)56)47(62)46(61)40(30-55)84-50/h35-36,38-50,53-55,57-62H,5-34H2,1-4H3,(H,52,56)(H,63,89)(H,64,90)(H,65,91)(H,66,92)/t35?,36?,38?,39?,40?,41?,42-,43-,44+,45+,46+,47-,48-,49-,50-,51?,85?,86?,87?,88?/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-hydroxyphosphinothioyl]oxypropoxymethyl]-2-[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropoxy-hydroxyphosphinothioyl]oxypropoxymethyl]-3-[3-[hydroxy(methoxy)phosphinothioyl]oxypropoxy]propoxy]propoxy-hydroxyphosphinothioyl]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-hydroxyphosphinothioyl]oxypropoxymethyl]-2-[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropoxy-hydroxyphosphinothioyl]oxypropoxymethyl]-3-[3-[hydroxy(methoxy)phosphinothioyl]oxypropoxy]propoxy]propoxy-hydroxyphosphinothioyl]oxybutoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide has a molecular weight of 1492.51 g/mol, XLogP of -0.68, 53 rotatable bonds, 14 hydrogen bond donors, and 32 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-hydroxyphosphinothioyl]oxypropoxymethyl]-2-[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropoxy-hydroxyphosphinothioyl]oxypropoxymethyl]-3-[3-[hydroxy(methoxy)phosphinothioyl]oxypropoxy]propoxy]propoxy-hydroxyphosphinothioyl]oxybutoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is sourced from PubChem (CID 160646918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).