2-[2-[2-[2-[2-[2-[2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate

C40H69N8O16PS — CID 175677101

About 2-[2-[2-[2-[2-[2-[2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate

2-[2-[2-[2-[2-[2-[2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate (PubChem CID 175677101) has the molecular formula C40H69N8O16PS and a molecular weight of 981.07 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-[2-[2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[2-[2-[2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
• PubChem CID: 175677101
• Molecular Formula: C40H69N8O16PS
• Molecular Weight: 981.07 g/mol
• Exact Mass: 980.43
• IUPAC Name: 2-[2-[2-[2-[2-[2-[2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
• SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OCCOCCOCCOCCOCCOCCOCCOCCCCCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C40H69N8O16PS/c41-37-34-38(44-27-43-37)48(28-45-34)39-36(51)35(50)30(64-39)25-63-65(53,54)62-24-23-61-22-21-60-20-19-59-18-17-58-16-15-57-14-13-56-12-11-55-10-6-2-1-5-9-42-32(49)8-4-3-7-31-33-29(26-66-31)46-40(52)47-33/h27-31,33,35-36,39,50-51H,1-26H2,(H,42,49)(H,53,54)(H2,41,43,44)(H2,46,47,52)/t29-,30+,31-,33-,35+,36+,39+/m0/s1
• InChIKey: HPPJDBUNKVTQJU-DFHPVNEVSA-N
• XLogP: 0.68
• TPSA: 309.91 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 21
• Rotatable Bonds: 38
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	981.07
LogP ≤ 5	0.68
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[2-[2-[2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?

The IUPAC name of 2-[2-[2-[2-[2-[2-[2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate (CID 175677101) is 2-[2-[2-[2-[2-[2-[2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate.

What is the SMILES notation for 2-[2-[2-[2-[2-[2-[2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?

The canonical SMILES for 2-[2-[2-[2-[2-[2-[2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate is Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OCCOCCOCCOCCOCCOCCOCCOCCCCCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)[C@@H](O)[C@H]1O.

What is the InChIKey of 2-[2-[2-[2-[2-[2-[2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?

The InChIKey is HPPJDBUNKVTQJU-DFHPVNEVSA-N. The full InChI is InChI=1S/C40H69N8O16PS/c41-37-34-38(44-27-43-37)48(28-45-34)39-36(51)35(50)30(64-39)25-63-65(53,54)62-24-23-61-22-21-60-20-19-59-18-17-58-16-15-57-14-13-56-12-11-55-10-6-2-1-5-9-42-32(49)8-4-3-7-31-33-29(26-66-31)46-40(52)47-33/h27-31,33,35-36,39,50-51H,1-26H2,(H,42,49)(H,53,54)(H2,41,43,44)(H2,46,47,52)/t29-,30+,31-,33-,35+,36+,39+/m0/s1.

What are the key properties of 2-[2-[2-[2-[2-[2-[2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?

2-[2-[2-[2-[2-[2-[2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 981.07 g/mol, XLogP of 0.68, 38 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-[2-[2-[2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 175677101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).