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

C49H86N12O21P2S3 — CID 148563232

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

[(2R,3R,4S,5R)-5-[5-[3-[[(2S)-6-[3-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[3-[2-[3-(3-methyldiaziridin-3-yl)propanoylamino]ethyldisulfanyl]propanoylamino]hexanoyl]amino]propyl]-4-amino-2-oxopyrimidin-1-yl]-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate (PubChem CID 148563232) has the molecular formula C49H86N12O21P2S3 and a molecular weight of 1337.44 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-5-[5-[3-[[(2S)-6-[3-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[3-[2-[3-(3-methyldiaziridin-3-yl)propanoylamino]ethyldisulfanyl]propanoylamino]hexanoyl]amino]propyl]-4-amino-2-oxopyrimidin-1-yl]-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R)-5-[5-[3-[[(2S)-6-[3-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[3-[2-[3-(3-methyldiaziridin-3-yl)propanoylamino]ethyldisulfanyl]propanoylamino]hexanoyl]amino]propyl]-4-amino-2-oxopyrimidin-1-yl]-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate
• PubChem CID: 148563232
• Molecular Formula: C49H86N12O21P2S3
• Molecular Weight: 1337.44 g/mol
• Exact Mass: 1336.47
• IUPAC Name: [(2R,3R,4S,5R)-5-[5-[3-[[(2S)-6-[3-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[3-[2-[3-(3-methyldiaziridin-3-yl)propanoylamino]ethyldisulfanyl]propanoylamino]hexanoyl]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](CCCCNC(=O)CCOCCOCCOCCOCCNC(=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)[C@@H]3O)c(=O)nc2N)NN1
• InChI: InChI=1S/C49H86N12O21P2S3/c1-49(59-60-49)14-11-38(63)53-18-28-87-86-27-13-40(65)55-33(45(67)54-16-6-7-32-29-61(48(69)58-44(32)50)46-42(66)43(82-84(73,74)75)35(81-46)30-80-83(70,71)72)8-4-5-15-51-39(64)12-19-76-21-23-78-25-26-79-24-22-77-20-17-52-37(62)10-3-2-9-36-41-34(31-85-36)56-47(68)57-41/h29,33-36,41-43,46,59-60,66H,2-28,30-31H2,1H3,(H,51,64)(H,52,62)(H,53,63)(H,54,67)(H,55,65)(H2,50,58,69)(H2,56,57,68)(H2,70,71,72)(H2,73,74,75)/t33-,34-,35+,36-,41-,42-,43-,46+/m0/s1
• InChIKey: MVKIMWOAUAKELZ-DNHKGCQSSA-N
• XLogP: -1.72
• TPSA: 491.32 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 25
• Rotatable Bonds: 47
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1337.44
LogP ≤ 5	-1.72
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	25

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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(2R,3R,4S,5R)-5-[5-[3-[[(2S)-6-[3-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[3-[2-[3-(3-methyldiaziridin-3-yl)propanoylamino]ethyldisulfanyl]propanoylamino]hexanoyl]amino]propyl]-4-amino-2-oxopyrimidin-1-yl]-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate (CID 148563232) is [(2R,3R,4S,5R)-5-[5-[3-[[(2S)-6-[3-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[3-[2-[3-(3-methyldiaziridin-3-yl)propanoylamino]ethyldisulfanyl]propanoylamino]hexanoyl]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,4S,5R)-5-[5-[3-[[(2S)-6-[3-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[3-[2-[3-(3-methyldiaziridin-3-yl)propanoylamino]ethyldisulfanyl]propanoylamino]hexanoyl]amino]propyl]-4-amino-2-oxopyrimidin-1-yl]-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate?

The canonical SMILES for [(2R,3R,4S,5R)-5-[5-[3-[[(2S)-6-[3-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[3-[2-[3-(3-methyldiaziridin-3-yl)propanoylamino]ethyldisulfanyl]propanoylamino]hexanoyl]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](CCCCNC(=O)CCOCCOCCOCCOCCNC(=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)[C@@H]3O)c(=O)nc2N)NN1.

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

The InChIKey is MVKIMWOAUAKELZ-DNHKGCQSSA-N. The full InChI is InChI=1S/C49H86N12O21P2S3/c1-49(59-60-49)14-11-38(63)53-18-28-87-86-27-13-40(65)55-33(45(67)54-16-6-7-32-29-61(48(69)58-44(32)50)46-42(66)43(82-84(73,74)75)35(81-46)30-80-83(70,71)72)8-4-5-15-51-39(64)12-19-76-21-23-78-25-26-79-24-22-77-20-17-52-37(62)10-3-2-9-36-41-34(31-85-36)56-47(68)57-41/h29,33-36,41-43,46,59-60,66H,2-28,30-31H2,1H3,(H,51,64)(H,52,62)(H,53,63)(H,54,67)(H,55,65)(H2,50,58,69)(H2,56,57,68)(H2,70,71,72)(H2,73,74,75)/t33-,34-,35+,36-,41-,42-,43-,46+/m0/s1.

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

[(2R,3R,4S,5R)-5-[5-[3-[[(2S)-6-[3-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[3-[2-[3-(3-methyldiaziridin-3-yl)propanoylamino]ethyldisulfanyl]propanoylamino]hexanoyl]amino]propyl]-4-amino-2-oxopyrimidin-1-yl]-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate has a molecular weight of 1337.44 g/mol, XLogP of -1.72, 47 rotatable bonds, 15 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R)-5-[5-[3-[[(2S)-6-[3-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[3-[2-[3-(3-methyldiaziridin-3-yl)propanoylamino]ethyldisulfanyl]propanoylamino]hexanoyl]amino]propyl]-4-amino-2-oxopyrimidin-1-yl]-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate is sourced from PubChem (CID 148563232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).