[(2R,3R,5R)-5-[5-[3-[[(2S)-10-[2-[2-[2-[8-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]ethoxy]-2-[3-[2-[3-(3-methyldiazirin-3-yl)propanoylamino]ethyldisulfanyl]propanoylamino]-8-oxodecanoyl]amino]propyl]-4-amino-2-oxopyrimidin-1-yl]-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate

C102H172N20O42P4S6 — CID 161329925

About [(2R,3R,5R)-5-[5-[3-[[(2S)-10-[2-[2-[2-[8-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]ethoxy]-2-[3-[2-[3-(3-methyldiazirin-3-yl)propanoylamino]ethyldisulfanyl]propanoylamino]-8-oxodecanoyl]amino]propyl]-4-amino-2-oxopyrimidin-1-yl]-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate

[(2R,3R,5R)-5-[5-[3-[[(2S)-10-[2-[2-[2-[8-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]ethoxy]-2-[3-[2-[3-(3-methyldiazirin-3-yl)propanoylamino]ethyldisulfanyl]propanoylamino]-8-oxodecanoyl]amino]propyl]-4-amino-2-oxopyrimidin-1-yl]-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate (PubChem CID 161329925) has the molecular formula C102H172N20O42P4S6 and a molecular weight of 2666.89 g/mol. Its IUPAC name is [(2R,3R,5R)-5-[5-[3-[[(2S)-10-[2-[2-[2-[8-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]ethoxy]-2-[3-[2-[3-(3-methyldiazirin-3-yl)propanoylamino]ethyldisulfanyl]propanoylamino]-8-oxodecanoyl]amino]propyl]-4-amino-2-oxopyrimidin-1-yl]-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3R,5R)-5-[5-[3-[[(2S)-10-[2-[2-[2-[8-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]ethoxy]-2-[3-[2-[3-(3-methyldiazirin-3-yl)propanoylamino]ethyldisulfanyl]propanoylamino]-8-oxodecanoyl]amino]propyl]-4-amino-2-oxopyrimidin-1-yl]-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate
• PubChem CID: 161329925
• Molecular Formula: C102H172N20O42P4S6
• Molecular Weight: 2666.89 g/mol
• Exact Mass: 2664.92
• IUPAC Name: [(2R,3R,5R)-5-[5-[3-[[(2S)-10-[2-[2-[2-[8-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]ethoxy]-2-[3-[2-[3-(3-methyldiazirin-3-yl)propanoylamino]ethyldisulfanyl]propanoylamino]-8-oxodecanoyl]amino]propyl]-4-amino-2-oxopyrimidin-1-yl]-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate
• SMILES: CC1(CCC(=O)NCCSSCCC(=O)N[C@@H](CCCCCC(=O)CCOCCOCCOCCOCCCC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)C(=O)NCCCc2cn([C@@H]3O[C@H](COP(=O)(O)O)[C@H](OP(=O)(O)O)C3O)c(=O)nc2N)N=N1.CC1(CCC(=O)NCCSSCCC(=O)N[C@@H](CCCCCC(=O)CCOCCOCCOCCOCCCC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)C(=O)NCCCc2cn([C@@H]3O[C@H](COP(=O)(O)O)[C@H](OP(=O)(O)O)C3O)c(=O)nc2N)N=N1
• InChI: InChI=1S/2C51H86N10O21P2S3/c2*1-51(59-60-51)18-15-41(64)53-20-30-87-86-29-17-42(65)55-37(47(67)54-19-7-9-34-31-61(50(69)58-46(34)52)48-44(66)45(82-84(73,74)75)39(81-48)32-80-83(70,71)72)13-4-2-3-10-36(63)16-22-77-24-26-79-28-27-78-25-23-76-21-8-12-35(62)11-5-6-14-40-43-38(33-85-40)56-49(68)57-43/h2*31,37-40,43-45,48,66H,2-30,32-33H2,1H3,(H,53,64)(H,54,67)(H,55,65)(H2,52,58,69)(H2,56,57,68)(H2,70,71,72)(H2,73,74,75)/t2*37-,38-,39+,40-,43-,44?,45-,48+/m00/s1
• InChIKey: VLGYPXCWPQGWIA-JQZHVZIRSA-N
• XLogP: 4.21
• TPSA: 896.20 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 50
• Rotatable Bonds: 98
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2666.89
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	50

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5R)-5-[5-[3-[[(2S)-10-[2-[2-[2-[8-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]ethoxy]-2-[3-[2-[3-(3-methyldiazirin-3-yl)propanoylamino]ethyldisulfanyl]propanoylamino]-8-oxodecanoyl]amino]propyl]-4-amino-2-oxopyrimidin-1-yl]-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate?

The IUPAC name of [(2R,3R,5R)-5-[5-[3-[[(2S)-10-[2-[2-[2-[8-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]ethoxy]-2-[3-[2-[3-(3-methyldiazirin-3-yl)propanoylamino]ethyldisulfanyl]propanoylamino]-8-oxodecanoyl]amino]propyl]-4-amino-2-oxopyrimidin-1-yl]-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate (CID 161329925) is [(2R,3R,5R)-5-[5-[3-[[(2S)-10-[2-[2-[2-[8-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]ethoxy]-2-[3-[2-[3-(3-methyldiazirin-3-yl)propanoylamino]ethyldisulfanyl]propanoylamino]-8-oxodecanoyl]amino]propyl]-4-amino-2-oxopyrimidin-1-yl]-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate.

What is the SMILES notation for [(2R,3R,5R)-5-[5-[3-[[(2S)-10-[2-[2-[2-[8-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]ethoxy]-2-[3-[2-[3-(3-methyldiazirin-3-yl)propanoylamino]ethyldisulfanyl]propanoylamino]-8-oxodecanoyl]amino]propyl]-4-amino-2-oxopyrimidin-1-yl]-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate?

The canonical SMILES for [(2R,3R,5R)-5-[5-[3-[[(2S)-10-[2-[2-[2-[8-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]ethoxy]-2-[3-[2-[3-(3-methyldiazirin-3-yl)propanoylamino]ethyldisulfanyl]propanoylamino]-8-oxodecanoyl]amino]propyl]-4-amino-2-oxopyrimidin-1-yl]-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate is CC1(CCC(=O)NCCSSCCC(=O)N[C@@H](CCCCCC(=O)CCOCCOCCOCCOCCCC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)C(=O)NCCCc2cn([C@@H]3O[C@H](COP(=O)(O)O)[C@H](OP(=O)(O)O)C3O)c(=O)nc2N)N=N1.CC1(CCC(=O)NCCSSCCC(=O)N[C@@H](CCCCCC(=O)CCOCCOCCOCCOCCCC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)C(=O)NCCCc2cn([C@@H]3O[C@H](COP(=O)(O)O)[C@H](OP(=O)(O)O)C3O)c(=O)nc2N)N=N1.

What is the InChIKey of [(2R,3R,5R)-5-[5-[3-[[(2S)-10-[2-[2-[2-[8-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]ethoxy]-2-[3-[2-[3-(3-methyldiazirin-3-yl)propanoylamino]ethyldisulfanyl]propanoylamino]-8-oxodecanoyl]amino]propyl]-4-amino-2-oxopyrimidin-1-yl]-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate?

The InChIKey is VLGYPXCWPQGWIA-JQZHVZIRSA-N. The full InChI is InChI=1S/2C51H86N10O21P2S3/c2*1-51(59-60-51)18-15-41(64)53-20-30-87-86-29-17-42(65)55-37(47(67)54-19-7-9-34-31-61(50(69)58-46(34)52)48-44(66)45(82-84(73,74)75)39(81-48)32-80-83(70,71)72)13-4-2-3-10-36(63)16-22-77-24-26-79-28-27-78-25-23-76-21-8-12-35(62)11-5-6-14-40-43-38(33-85-40)56-49(68)57-43/h2*31,37-40,43-45,48,66H,2-30,32-33H2,1H3,(H,53,64)(H,54,67)(H,55,65)(H2,52,58,69)(H2,56,57,68)(H2,70,71,72)(H2,73,74,75)/t2*37-,38-,39+,40-,43-,44?,45-,48+/m00/s1.

What are the key properties of [(2R,3R,5R)-5-[5-[3-[[(2S)-10-[2-[2-[2-[8-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]ethoxy]-2-[3-[2-[3-(3-methyldiazirin-3-yl)propanoylamino]ethyldisulfanyl]propanoylamino]-8-oxodecanoyl]amino]propyl]-4-amino-2-oxopyrimidin-1-yl]-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate?

[(2R,3R,5R)-5-[5-[3-[[(2S)-10-[2-[2-[2-[8-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]ethoxy]-2-[3-[2-[3-(3-methyldiazirin-3-yl)propanoylamino]ethyldisulfanyl]propanoylamino]-8-oxodecanoyl]amino]propyl]-4-amino-2-oxopyrimidin-1-yl]-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate has a molecular weight of 2666.89 g/mol, XLogP of 4.21, 98 rotatable bonds, 22 hydrogen bond donors, and 50 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,5R)-5-[5-[3-[[(2S)-10-[2-[2-[2-[8-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]ethoxy]-2-[3-[2-[3-(3-methyldiazirin-3-yl)propanoylamino]ethyldisulfanyl]propanoylamino]-8-oxodecanoyl]amino]propyl]-4-amino-2-oxopyrimidin-1-yl]-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate is sourced from PubChem (CID 161329925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).