3-[3-[3-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy-methoxysulfanylphosphoryl]oxypropoxy]-2,2-bis[3-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy-methoxysulfanylphosphoryl]oxypropoxymethyl]propoxy]propoxy-methoxysulfanylphosphinic acid

C57H111N3O38P4S4 — CID 170203544

IUPAC3-[3-[3-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy-methoxysulfanylphosphoryl]oxypropoxy]-2,2-bis[3-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy-methoxysulfanylphosphoryl]oxypropoxymethyl]propoxy]propoxy-methoxysulfanylphosphinic acid
SMILESCOSP(=O)(O)OCCCOCC(COCCCOP(=O)(OCCCCOC1OC(CO)C(O)C(O)C1NC(C)=O)SOC)(COCCCOP(=O)(OCCCCOC1OC(CO)C(O)C(O)C1NC(C)=O)SOC)COCCCOP(=O)(OCCCCOC1OC(CO)C(O)C(O)C1NC(C)=O)SOC
InChIInChI=1S/C57H111N3O38P4S4/c1-39(64)58-45-51(70)48(67)42(32-61)96-54(45)86-22-8-11-25-90-100(75,104-79-5)93-29-15-19-83-36-57(35-82-18-14-28-89-99(73,74)103-78-4,37-84-20-16-30-94-101(76,105-80-6)91-26-12-9-23-87-55-46(59-40(2)65)52(71)49(68)43(33-62)97-55)38-85-21-17-31-95-102(77,106-81-7)92-27-13-10-24-88-56-47(60-41(3)66)53(72)50(69)44(34-63)98-56/h42-56,61-63,67-72H,8-38H2,1-7H3,(H,58,64)(H,59,65)(H,60,66)(H,73,74)
InChIKeyKJXHPMPXXHUVLJ-UHFFFAOYSA-N
MW1698.66 g/mol
LogP1.54
Rot. Bonds63

About 3-[3-[3-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy-methoxysulfanylphosphoryl]oxypropoxy]-2,2-bis[3-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy-methoxysulfanylphosphoryl]oxypropoxymethyl]propoxy]propoxy-methoxysulfanylphosphinic acid

3-[3-[3-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy-methoxysulfanylphosphoryl]oxypropoxy]-2,2-bis[3-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy-methoxysulfanylphosphoryl]oxypropoxymethyl]propoxy]propoxy-methoxysulfanylphosphinic acid (PubChem CID 170203544) has the molecular formula C57H111N3O38P4S4 and a molecular weight of 1698.66 g/mol. Its IUPAC name is 3-[3-[3-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy-methoxysulfanylphosphoryl]oxypropoxy]-2,2-bis[3-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy-methoxysulfanylphosphoryl]oxypropoxymethyl]propoxy]propoxy-methoxysulfanylphosphinic acid.

Molecular Properties

Compound Name3-[3-[3-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy-methoxysulfanylphosphoryl]oxypropoxy]-2,2-bis[3-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy-methoxysulfanylphosphoryl]oxypropoxymethyl]propoxy]propoxy-methoxysulfanylphosphinic acid
PubChem CID170203544
Molecular FormulaC57H111N3O38P4S4
Molecular Weight1698.66 g/mol
Exact Mass1697.47
IUPAC Name3-[3-[3-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy-methoxysulfanylphosphoryl]oxypropoxy]-2,2-bis[3-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy-methoxysulfanylphosphoryl]oxypropoxymethyl]propoxy]propoxy-methoxysulfanylphosphinic acid
SMILESCOSP(=O)(O)OCCCOCC(COCCCOP(=O)(OCCCCOC1OC(CO)C(O)C(O)C1NC(C)=O)SOC)(COCCCOP(=O)(OCCCCOC1OC(CO)C(O)C(O)C1NC(C)=O)SOC)COCCCOP(=O)(OCCCCOC1OC(CO)C(O)C(O)C1NC(C)=O)SOC
InChIInChI=1S/C57H111N3O38P4S4/c1-39(64)58-45-51(70)48(67)42(32-61)96-54(45)86-22-8-11-25-90-100(75,104-79-5)93-29-15-19-83-36-57(35-82-18-14-28-89-99(73,74)103-78-4,37-84-20-16-30-94-101(76,105-80-6)91-26-12-9-23-87-55-46(59-40(2)65)52(71)49(68)43(33-62)97-55)38-85-21-17-31-95-102(77,106-81-7)92-27-13-10-24-88-56-47(60-41(3)66)53(72)50(69)44(34-63)98-56/h42-56,61-63,67-72H,8-38H2,1-7H3,(H,58,64)(H,59,65)(H,60,66)(H,73,74)
InChIKeyKJXHPMPXXHUVLJ-UHFFFAOYSA-N
XLogP1.54
TPSA551.71 Ų
H-Bond Donors13
H-Bond Acceptors41
Rotatable Bonds63
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001698.66
LogP ≤ 51.54
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1041

Computed Properties (RDKit)

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

Analyze 3-[3-[3-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy-methoxysulfanylphosphoryl]oxypropoxy]-2,2-bis[3-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy-methoxysulfanylphosphoryl]oxypropoxymethyl]propoxy]propoxy-methoxysulfanylphosphinic acid with MolForge

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Related Compounds

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
[4-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy-[3-[2-[3-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutoxy-sulfaniumylphosphoryl]oxypropoxymethyl]-2-[3-[4-[(2R,4S,5R)-4-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]oxybutoxy-sulfaniumylphosphoryl]oxypropoxymethyl]-3-[6-[methoxy(sulfaniumyl)phosphoryl]oxyhexoxy]propoxy]propoxy]phosphoryl]sulfanium
CID 165089524
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
[(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
[2-[3-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxymethyl]-3-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxy]-2-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxymethyl]propyl] 3-[1-hydroxy-3-(3-methoxypropoxy)propan-2-yl]oxypropyl hydrogen phosphate
CID 163698127
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
[(2R,5S)-2-[[[3-[3-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxy]-2,2-bis[3-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxymethyl]propoxy]-hydroxyphosphoryl]oxymethyl]-5-methyloxolan-3-yl]oxy-propan-2-ylphosphinic acid
CID 160922684
[1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]piperidin-4-yl] 3-[2,2-bis[3-[[1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]piperidin-4-yl]oxy-hydroxyphosphoryl]oxypropoxymethyl]-3-hydroxypropoxy]propyl hydrogen phosphate
CID 121465117
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
[(2R)-2-[[[2-[3-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy-oxidophosphoryl]oxypropoxymethyl]-3-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexoxy-oxidophosphoryl]oxypropoxy]-2-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexoxy-oxidophosphoryl]oxypropoxymethyl]propoxy]-oxidophosphoryl]oxymethyl]-5-methyloxolan-3-yl] methyl phosphate;methanol
CID 157336934
N-[(2R,3S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-pentoxyoxan-3-yl]acetamide
CID 7155080
[1-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]piperidin-4-yl] 3-[2,2-bis[3-[[1-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoyl]piperidin-4-yl]oxy-hydroxyphosphoryl]oxypropoxymethyl]-3-methoxypropoxy]propyl hydrogen phosphate;2-methylpropane
CID 158548599

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy-methoxysulfanylphosphoryl]oxypropoxy]-2,2-bis[3-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy-methoxysulfanylphosphoryl]oxypropoxymethyl]propoxy]propoxy-methoxysulfanylphosphinic acid?
The IUPAC name of 3-[3-[3-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy-methoxysulfanylphosphoryl]oxypropoxy]-2,2-bis[3-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy-methoxysulfanylphosphoryl]oxypropoxymethyl]propoxy]propoxy-methoxysulfanylphosphinic acid (CID 170203544) is 3-[3-[3-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy-methoxysulfanylphosphoryl]oxypropoxy]-2,2-bis[3-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy-methoxysulfanylphosphoryl]oxypropoxymethyl]propoxy]propoxy-methoxysulfanylphosphinic acid.
What is the SMILES notation for 3-[3-[3-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy-methoxysulfanylphosphoryl]oxypropoxy]-2,2-bis[3-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy-methoxysulfanylphosphoryl]oxypropoxymethyl]propoxy]propoxy-methoxysulfanylphosphinic acid?
The canonical SMILES for 3-[3-[3-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy-methoxysulfanylphosphoryl]oxypropoxy]-2,2-bis[3-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy-methoxysulfanylphosphoryl]oxypropoxymethyl]propoxy]propoxy-methoxysulfanylphosphinic acid is COSP(=O)(O)OCCCOCC(COCCCOP(=O)(OCCCCOC1OC(CO)C(O)C(O)C1NC(C)=O)SOC)(COCCCOP(=O)(OCCCCOC1OC(CO)C(O)C(O)C1NC(C)=O)SOC)COCCCOP(=O)(OCCCCOC1OC(CO)C(O)C(O)C1NC(C)=O)SOC.
What is the InChIKey of 3-[3-[3-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy-methoxysulfanylphosphoryl]oxypropoxy]-2,2-bis[3-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy-methoxysulfanylphosphoryl]oxypropoxymethyl]propoxy]propoxy-methoxysulfanylphosphinic acid?
The InChIKey is KJXHPMPXXHUVLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H111N3O38P4S4/c1-39(64)58-45-51(70)48(67)42(32-61)96-54(45)86-22-8-11-25-90-100(75,104-79-5)93-29-15-19-83-36-57(35-82-18-14-28-89-99(73,74)103-78-4,37-84-20-16-30-94-101(76,105-80-6)91-26-12-9-23-87-55-46(59-40(2)65)52(71)49(68)43(33-62)97-55)38-85-21-17-31-95-102(77,106-81-7)92-27-13-10-24-88-56-47(60-41(3)66)53(72)50(69)44(34-63)98-56/h42-56,61-63,67-72H,8-38H2,1-7H3,(H,58,64)(H,59,65)(H,60,66)(H,73,74).
What are the key properties of 3-[3-[3-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy-methoxysulfanylphosphoryl]oxypropoxy]-2,2-bis[3-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy-methoxysulfanylphosphoryl]oxypropoxymethyl]propoxy]propoxy-methoxysulfanylphosphinic acid?
3-[3-[3-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy-methoxysulfanylphosphoryl]oxypropoxy]-2,2-bis[3-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy-methoxysulfanylphosphoryl]oxypropoxymethyl]propoxy]propoxy-methoxysulfanylphosphinic acid has a molecular weight of 1698.66 g/mol, XLogP of 1.54, 63 rotatable bonds, 13 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy-methoxysulfanylphosphoryl]oxypropoxy]-2,2-bis[3-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy-methoxysulfanylphosphoryl]oxypropoxymethyl]propoxy]propoxy-methoxysulfanylphosphinic acid is sourced from PubChem (CID 170203544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).