[hydroxy-[[(2R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-[[[2-methyl-1-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propan-2-yl]disulfanyl]methoxy]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate

C25H42N5O16P3S3 — CID 147088455

About [hydroxy-[[(2R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-[[[2-methyl-1-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propan-2-yl]disulfanyl]methoxy]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate

[hydroxy-[[(2R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-[[[2-methyl-1-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propan-2-yl]disulfanyl]methoxy]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate (PubChem CID 147088455) has the molecular formula C25H42N5O16P3S3 and a molecular weight of 857.75 g/mol. Its IUPAC name is [hydroxy-[[(2R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-[[[2-methyl-1-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propan-2-yl]disulfanyl]methoxy]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [hydroxy-[[(2R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-[[[2-methyl-1-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propan-2-yl]disulfanyl]methoxy]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
• PubChem CID: 147088455
• Molecular Formula: C25H42N5O16P3S3
• Molecular Weight: 857.75 g/mol
• Exact Mass: 857.10
• IUPAC Name: [hydroxy-[[(2R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-[[[2-methyl-1-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propan-2-yl]disulfanyl]methoxy]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
• SMILES: Cc1cn([C@H]2CC(OCSSC(C)(C)CNC(=O)CCCCC3SCC4NC(=O)NC43)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C25H42N5O16P3S3/c1-14-9-30(24(34)29-22(14)32)20-8-16(17(44-20)10-43-48(38,39)46-49(40,41)45-47(35,36)37)42-13-51-52-25(2,3)12-26-19(31)7-5-4-6-18-21-15(11-50-18)27-23(33)28-21/h9,15-18,20-21H,4-8,10-13H2,1-3H3,(H,26,31)(H,38,39)(H,40,41)(H2,27,28,33)(H,29,32,34)(H2,35,36,37)/t15?,16?,17-,18?,20-,21?/m1/s1
• InChIKey: BIHXBNVRNSCAPO-ICHZJTLYSA-N
• XLogP: 1.82
• TPSA: 303.37 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	857.75
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [hydroxy-[[(2R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-[[[2-methyl-1-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propan-2-yl]disulfanyl]methoxy]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [hydroxy-[[(2R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-[[[2-methyl-1-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propan-2-yl]disulfanyl]methoxy]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate (CID 147088455) is [hydroxy-[[(2R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-[[[2-methyl-1-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propan-2-yl]disulfanyl]methoxy]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [hydroxy-[[(2R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-[[[2-methyl-1-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propan-2-yl]disulfanyl]methoxy]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [hydroxy-[[(2R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-[[[2-methyl-1-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propan-2-yl]disulfanyl]methoxy]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate is Cc1cn([C@H]2CC(OCSSC(C)(C)CNC(=O)CCCCC3SCC4NC(=O)NC43)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O.

What is the InChIKey of [hydroxy-[[(2R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-[[[2-methyl-1-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propan-2-yl]disulfanyl]methoxy]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate?

The InChIKey is BIHXBNVRNSCAPO-ICHZJTLYSA-N. The full InChI is InChI=1S/C25H42N5O16P3S3/c1-14-9-30(24(34)29-22(14)32)20-8-16(17(44-20)10-43-48(38,39)46-49(40,41)45-47(35,36)37)42-13-51-52-25(2,3)12-26-19(31)7-5-4-6-18-21-15(11-50-18)27-23(33)28-21/h9,15-18,20-21H,4-8,10-13H2,1-3H3,(H,26,31)(H,38,39)(H,40,41)(H2,27,28,33)(H,29,32,34)(H2,35,36,37)/t15?,16?,17-,18?,20-,21?/m1/s1.

What are the key properties of [hydroxy-[[(2R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-[[[2-methyl-1-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propan-2-yl]disulfanyl]methoxy]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate?

[hydroxy-[[(2R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-[[[2-methyl-1-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propan-2-yl]disulfanyl]methoxy]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate has a molecular weight of 857.75 g/mol, XLogP of 1.82, 20 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [hydroxy-[[(2R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-[[[2-methyl-1-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propan-2-yl]disulfanyl]methoxy]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 147088455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).