3-azido-5-[6-[[5-chloro-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methylamino]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide

C24H25ClN10O5 — CID 91208682

About 3-azido-5-[6-[[5-chloro-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methylamino]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide

3-azido-5-[6-[[5-chloro-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methylamino]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide (PubChem CID 91208682) has the molecular formula C24H25ClN10O5 and a molecular weight of 568.98 g/mol. Its IUPAC name is 3-azido-5-[6-[[5-chloro-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methylamino]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide.

Molecular Properties

• Compound Name: 3-azido-5-[6-[[5-chloro-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methylamino]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide
• PubChem CID: 91208682
• Molecular Formula: C24H25ClN10O5
• Molecular Weight: 568.98 g/mol
• Exact Mass: 568.17
• IUPAC Name: 3-azido-5-[6-[[5-chloro-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methylamino]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide
• SMILES: CNC(=O)C1OC(n2cnc3c(NCc4cc(Cl)ccc4OCc4c(C)noc4C)ncnc32)C(O)C1N=[N+]=[N-]
• InChI: InChI=1S/C24H25ClN10O5/c1-11-15(12(2)40-33-11)8-38-16-5-4-14(25)6-13(16)7-28-21-18-22(30-9-29-21)35(10-31-18)24-19(36)17(32-34-26)20(39-24)23(37)27-3/h4-6,9-10,17,19-20,24,36H,7-8H2,1-3H3,(H,27,37)(H,28,29,30)
• InChIKey: LSFUSOASNPIGHU-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 198.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.98
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-azido-5-[6-[[5-chloro-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methylamino]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide?

The IUPAC name of 3-azido-5-[6-[[5-chloro-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methylamino]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide (CID 91208682) is 3-azido-5-[6-[[5-chloro-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methylamino]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide.

What is the SMILES notation for 3-azido-5-[6-[[5-chloro-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methylamino]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide?

The canonical SMILES for 3-azido-5-[6-[[5-chloro-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methylamino]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide is CNC(=O)C1OC(n2cnc3c(NCc4cc(Cl)ccc4OCc4c(C)noc4C)ncnc32)C(O)C1N=[N+]=[N-].

What is the InChIKey of 3-azido-5-[6-[[5-chloro-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methylamino]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide?

The InChIKey is LSFUSOASNPIGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN10O5/c1-11-15(12(2)40-33-11)8-38-16-5-4-14(25)6-13(16)7-28-21-18-22(30-9-29-21)35(10-31-18)24-19(36)17(32-34-26)20(39-24)23(37)27-3/h4-6,9-10,17,19-20,24,36H,7-8H2,1-3H3,(H,27,37)(H,28,29,30).

What are the key properties of 3-azido-5-[6-[[5-chloro-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methylamino]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide?

3-azido-5-[6-[[5-chloro-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methylamino]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide has a molecular weight of 568.98 g/mol, XLogP of 2.96, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-azido-5-[6-[[5-chloro-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methylamino]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide is sourced from PubChem (CID 91208682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).