[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[6-oxo-6-(1,4,7,10-tetrazacyclododec-1-yl)hexyl]carbamoyl]oxolan-3-yl] trifluoromethanesulfonate;zinc

C25H39F3N10O7SZn — CID 118541008

About [(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[6-oxo-6-(1,4,7,10-tetrazacyclododec-1-yl)hexyl]carbamoyl]oxolan-3-yl] trifluoromethanesulfonate;zinc

[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[6-oxo-6-(1,4,7,10-tetrazacyclododec-1-yl)hexyl]carbamoyl]oxolan-3-yl] trifluoromethanesulfonate;zinc (PubChem CID 118541008) has the molecular formula C25H39F3N10O7SZn and a molecular weight of 746.10 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[6-oxo-6-(1,4,7,10-tetrazacyclododec-1-yl)hexyl]carbamoyl]oxolan-3-yl] trifluoromethanesulfonate;zinc.

Molecular Properties

• Compound Name: [(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[6-oxo-6-(1,4,7,10-tetrazacyclododec-1-yl)hexyl]carbamoyl]oxolan-3-yl] trifluoromethanesulfonate;zinc
• PubChem CID: 118541008
• Molecular Formula: C25H39F3N10O7SZn
• Molecular Weight: 746.10 g/mol
• Exact Mass: 744.20
• IUPAC Name: [(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[6-oxo-6-(1,4,7,10-tetrazacyclododec-1-yl)hexyl]carbamoyl]oxolan-3-yl] trifluoromethanesulfonate;zinc
• SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)NCCCCCC(=O)N2CCNCCNCCNCC2)[C@@H](OS(=O)(=O)C(F)(F)F)[C@H]1O.[Zn]
• InChI: InChI=1S/C25H39F3N10O7S.Zn/c26-25(27,28)46(42,43)45-19-18(40)24(38-15-36-17-21(29)34-14-35-22(17)38)44-20(19)23(41)33-5-3-1-2-4-16(39)37-12-10-31-8-6-30-7-9-32-11-13-37;/h14-15,18-20,24,30-32,40H,1-13H2,(H,33,41)(H2,29,34,35);/t18-,19+,20+,24-;/m1./s1
• InChIKey: ZJXWSHGVMQDWMY-OGKOPBHESA-N
• XLogP: -1.81
• TPSA: 227.95 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	746.10
LogP ≤ 5	-1.81
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[6-oxo-6-(1,4,7,10-tetrazacyclododec-1-yl)hexyl]carbamoyl]oxolan-3-yl] trifluoromethanesulfonate;zinc?

The IUPAC name of [(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[6-oxo-6-(1,4,7,10-tetrazacyclododec-1-yl)hexyl]carbamoyl]oxolan-3-yl] trifluoromethanesulfonate;zinc (CID 118541008) is [(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[6-oxo-6-(1,4,7,10-tetrazacyclododec-1-yl)hexyl]carbamoyl]oxolan-3-yl] trifluoromethanesulfonate;zinc.

What is the SMILES notation for [(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[6-oxo-6-(1,4,7,10-tetrazacyclododec-1-yl)hexyl]carbamoyl]oxolan-3-yl] trifluoromethanesulfonate;zinc?

The canonical SMILES for [(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[6-oxo-6-(1,4,7,10-tetrazacyclododec-1-yl)hexyl]carbamoyl]oxolan-3-yl] trifluoromethanesulfonate;zinc is Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)NCCCCCC(=O)N2CCNCCNCCNCC2)[C@@H](OS(=O)(=O)C(F)(F)F)[C@H]1O.[Zn].

What is the InChIKey of [(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[6-oxo-6-(1,4,7,10-tetrazacyclododec-1-yl)hexyl]carbamoyl]oxolan-3-yl] trifluoromethanesulfonate;zinc?

The InChIKey is ZJXWSHGVMQDWMY-OGKOPBHESA-N. The full InChI is InChI=1S/C25H39F3N10O7S.Zn/c26-25(27,28)46(42,43)45-19-18(40)24(38-15-36-17-21(29)34-14-35-22(17)38)44-20(19)23(41)33-5-3-1-2-4-16(39)37-12-10-31-8-6-30-7-9-32-11-13-37;/h14-15,18-20,24,30-32,40H,1-13H2,(H,33,41)(H2,29,34,35);/t18-,19+,20+,24-;/m1./s1.

What are the key properties of [(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[6-oxo-6-(1,4,7,10-tetrazacyclododec-1-yl)hexyl]carbamoyl]oxolan-3-yl] trifluoromethanesulfonate;zinc?

[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[6-oxo-6-(1,4,7,10-tetrazacyclododec-1-yl)hexyl]carbamoyl]oxolan-3-yl] trifluoromethanesulfonate;zinc has a molecular weight of 746.10 g/mol, XLogP of -1.81, 10 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[6-oxo-6-(1,4,7,10-tetrazacyclododec-1-yl)hexyl]carbamoyl]oxolan-3-yl] trifluoromethanesulfonate;zinc is sourced from PubChem (CID 118541008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).