[[(2R,5R)-5-[4-amino-5-[(E)-3-[[4-[[2-hydroxy-5-[[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]methyl]phenyl]diazenyl]benzoyl]amino]prop-1-enyl]-2-methyl-2H-pyrimidin-1-yl]-3-[(tert-butyldisulfanyl)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C42H60N9O16P3S3 — CID 174020526

About [[(2R,5R)-5-[4-amino-5-[(E)-3-[[4-[[2-hydroxy-5-[[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]methyl]phenyl]diazenyl]benzoyl]amino]prop-1-enyl]-2-methyl-2H-pyrimidin-1-yl]-3-[(tert-butyldisulfanyl)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,5R)-5-[4-amino-5-[(E)-3-[[4-[[2-hydroxy-5-[[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]methyl]phenyl]diazenyl]benzoyl]amino]prop-1-enyl]-2-methyl-2H-pyrimidin-1-yl]-3-[(tert-butyldisulfanyl)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 174020526) has the molecular formula C42H60N9O16P3S3 and a molecular weight of 1136.11 g/mol. Its IUPAC name is [[(2R,5R)-5-[4-amino-5-[(E)-3-[[4-[[2-hydroxy-5-[[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]methyl]phenyl]diazenyl]benzoyl]amino]prop-1-enyl]-2-methyl-2H-pyrimidin-1-yl]-3-[(tert-butyldisulfanyl)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,5R)-5-[4-amino-5-[(E)-3-[[4-[[2-hydroxy-5-[[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]methyl]phenyl]diazenyl]benzoyl]amino]prop-1-enyl]-2-methyl-2H-pyrimidin-1-yl]-3-[(tert-butyldisulfanyl)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 174020526
• Molecular Formula: C42H60N9O16P3S3
• Molecular Weight: 1136.11 g/mol
• Exact Mass: 1135.25
• IUPAC Name: [[(2R,5R)-5-[4-amino-5-[(E)-3-[[4-[[2-hydroxy-5-[[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]methyl]phenyl]diazenyl]benzoyl]amino]prop-1-enyl]-2-methyl-2H-pyrimidin-1-yl]-3-[(tert-butyldisulfanyl)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: CC1N=C(N)C(/C=C/CNC(=O)c2ccc(/N=N/c3cc(CNC(=O)CCCCC4SCC5NC(=O)NC54)ccc3O)cc2)=CN1[C@H]1CC(OCSSC(C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1
• InChI: InChI=1S/C42H60N9O16P3S3/c1-25-46-39(43)28(21-51(25)37-19-33(63-24-72-73-42(2,3)4)34(65-37)22-64-69(59,60)67-70(61,62)66-68(56,57)58)8-7-17-44-40(54)27-12-14-29(15-13-27)49-50-30-18-26(11-16-32(30)52)20-45-36(53)10-6-5-9-35-38-31(23-71-35)47-41(55)48-38/h7-8,11-16,18,21,25,31,33-35,37-38,52H,5-6,9-10,17,19-20,22-24H2,1-4H3,(H2,43,46)(H,44,54)(H,45,53)(H,59,60)(H,61,62)(H2,47,48,55)(H2,56,57,58)/b8-7+,50-49+/t25?,31?,33?,34-,35?,37-,38?/m1/s1
• InChIKey: SUBHGWCKPWFHLN-VNJXDCDKSA-N
• XLogP: 6.32
• TPSA: 364.18 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 20
• Rotatable Bonds: 25
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1136.11
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(2R,5R)-5-[4-amino-5-[(E)-3-[[4-[[2-hydroxy-5-[[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]methyl]phenyl]diazenyl]benzoyl]amino]prop-1-enyl]-2-methyl-2H-pyrimidin-1-yl]-3-[(tert-butyldisulfanyl)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2R,5R)-5-[4-amino-5-[(E)-3-[[4-[[2-hydroxy-5-[[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]methyl]phenyl]diazenyl]benzoyl]amino]prop-1-enyl]-2-methyl-2H-pyrimidin-1-yl]-3-[(tert-butyldisulfanyl)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 174020526) is [[(2R,5R)-5-[4-amino-5-[(E)-3-[[4-[[2-hydroxy-5-[[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]methyl]phenyl]diazenyl]benzoyl]amino]prop-1-enyl]-2-methyl-2H-pyrimidin-1-yl]-3-[(tert-butyldisulfanyl)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(2R,5R)-5-[4-amino-5-[(E)-3-[[4-[[2-hydroxy-5-[[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]methyl]phenyl]diazenyl]benzoyl]amino]prop-1-enyl]-2-methyl-2H-pyrimidin-1-yl]-3-[(tert-butyldisulfanyl)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(2R,5R)-5-[4-amino-5-[(E)-3-[[4-[[2-hydroxy-5-[[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]methyl]phenyl]diazenyl]benzoyl]amino]prop-1-enyl]-2-methyl-2H-pyrimidin-1-yl]-3-[(tert-butyldisulfanyl)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is CC1N=C(N)C(/C=C/CNC(=O)c2ccc(/N=N/c3cc(CNC(=O)CCCCC4SCC5NC(=O)NC54)ccc3O)cc2)=CN1[C@H]1CC(OCSSC(C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1.

What is the InChIKey of [[(2R,5R)-5-[4-amino-5-[(E)-3-[[4-[[2-hydroxy-5-[[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]methyl]phenyl]diazenyl]benzoyl]amino]prop-1-enyl]-2-methyl-2H-pyrimidin-1-yl]-3-[(tert-butyldisulfanyl)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is SUBHGWCKPWFHLN-VNJXDCDKSA-N. The full InChI is InChI=1S/C42H60N9O16P3S3/c1-25-46-39(43)28(21-51(25)37-19-33(63-24-72-73-42(2,3)4)34(65-37)22-64-69(59,60)67-70(61,62)66-68(56,57)58)8-7-17-44-40(54)27-12-14-29(15-13-27)49-50-30-18-26(11-16-32(30)52)20-45-36(53)10-6-5-9-35-38-31(23-71-35)47-41(55)48-38/h7-8,11-16,18,21,25,31,33-35,37-38,52H,5-6,9-10,17,19-20,22-24H2,1-4H3,(H2,43,46)(H,44,54)(H,45,53)(H,59,60)(H,61,62)(H2,47,48,55)(H2,56,57,58)/b8-7+,50-49+/t25?,31?,33?,34-,35?,37-,38?/m1/s1.

What are the key properties of [[(2R,5R)-5-[4-amino-5-[(E)-3-[[4-[[2-hydroxy-5-[[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]methyl]phenyl]diazenyl]benzoyl]amino]prop-1-enyl]-2-methyl-2H-pyrimidin-1-yl]-3-[(tert-butyldisulfanyl)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(2R,5R)-5-[4-amino-5-[(E)-3-[[4-[[2-hydroxy-5-[[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]methyl]phenyl]diazenyl]benzoyl]amino]prop-1-enyl]-2-methyl-2H-pyrimidin-1-yl]-3-[(tert-butyldisulfanyl)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 1136.11 g/mol, XLogP of 6.32, 25 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,5R)-5-[4-amino-5-[(E)-3-[[4-[[2-hydroxy-5-[[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]methyl]phenyl]diazenyl]benzoyl]amino]prop-1-enyl]-2-methyl-2H-pyrimidin-1-yl]-3-[(tert-butyldisulfanyl)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 174020526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).