[7-amino-6-[3-[[6-[(2-chloro-4-pyridinyl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]-1λ3-ioda-2-azacyclohepta-3,5,7-trien-2-yl]methyl dihydrogen phosphate

C21H20ClIN5O6P — CID 155736623

About [7-amino-6-[3-[[6-[(2-chloro-4-pyridinyl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]-1λ3-ioda-2-azacyclohepta-3,5,7-trien-2-yl]methyl dihydrogen phosphate

[7-amino-6-[3-[[6-[(2-chloro-4-pyridinyl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]-1λ3-ioda-2-azacyclohepta-3,5,7-trien-2-yl]methyl dihydrogen phosphate (PubChem CID 155736623) has the molecular formula C21H20ClIN5O6P and a molecular weight of 631.75 g/mol. Its IUPAC name is [7-amino-6-[3-[[6-[(2-chloro-4-pyridinyl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]-1λ3-ioda-2-azacyclohepta-3,5,7-trien-2-yl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [7-amino-6-[3-[[6-[(2-chloro-4-pyridinyl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]-1λ3-ioda-2-azacyclohepta-3,5,7-trien-2-yl]methyl dihydrogen phosphate
• PubChem CID: 155736623
• Molecular Formula: C21H20ClIN5O6P
• Molecular Weight: 631.75 g/mol
• Exact Mass: 630.99
• IUPAC Name: [7-amino-6-[3-[[6-[(2-chloro-4-pyridinyl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]-1λ3-ioda-2-azacyclohepta-3,5,7-trien-2-yl]methyl dihydrogen phosphate
• SMILES: NC1=IN(COP(=O)(O)O)C=CC=C1c1cc(Cc2ccc(OCc3ccnc(Cl)c3)nc2)no1
• InChI: InChI=1S/C21H20ClIN5O6P/c22-19-9-15(5-6-25-19)12-32-20-4-3-14(11-26-20)8-16-10-18(34-27-16)17-2-1-7-28(23-21(17)24)13-33-35(29,30)31/h1-7,9-11H,8,12-13,24H2,(H2,29,30,31)
• InChIKey: BQSCDYJVWDIPBI-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 157.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.75
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [7-amino-6-[3-[[6-[(2-chloro-4-pyridinyl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]-1λ3-ioda-2-azacyclohepta-3,5,7-trien-2-yl]methyl dihydrogen phosphate?

The IUPAC name of [7-amino-6-[3-[[6-[(2-chloro-4-pyridinyl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]-1λ3-ioda-2-azacyclohepta-3,5,7-trien-2-yl]methyl dihydrogen phosphate (CID 155736623) is [7-amino-6-[3-[[6-[(2-chloro-4-pyridinyl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]-1λ3-ioda-2-azacyclohepta-3,5,7-trien-2-yl]methyl dihydrogen phosphate.

What is the SMILES notation for [7-amino-6-[3-[[6-[(2-chloro-4-pyridinyl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]-1λ3-ioda-2-azacyclohepta-3,5,7-trien-2-yl]methyl dihydrogen phosphate?

The canonical SMILES for [7-amino-6-[3-[[6-[(2-chloro-4-pyridinyl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]-1λ3-ioda-2-azacyclohepta-3,5,7-trien-2-yl]methyl dihydrogen phosphate is NC1=IN(COP(=O)(O)O)C=CC=C1c1cc(Cc2ccc(OCc3ccnc(Cl)c3)nc2)no1.

What is the InChIKey of [7-amino-6-[3-[[6-[(2-chloro-4-pyridinyl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]-1λ3-ioda-2-azacyclohepta-3,5,7-trien-2-yl]methyl dihydrogen phosphate?

The InChIKey is BQSCDYJVWDIPBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClIN5O6P/c22-19-9-15(5-6-25-19)12-32-20-4-3-14(11-26-20)8-16-10-18(34-27-16)17-2-1-7-28(23-21(17)24)13-33-35(29,30)31/h1-7,9-11H,8,12-13,24H2,(H2,29,30,31).

What are the key properties of [7-amino-6-[3-[[6-[(2-chloro-4-pyridinyl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]-1λ3-ioda-2-azacyclohepta-3,5,7-trien-2-yl]methyl dihydrogen phosphate?

[7-amino-6-[3-[[6-[(2-chloro-4-pyridinyl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]-1λ3-ioda-2-azacyclohepta-3,5,7-trien-2-yl]methyl dihydrogen phosphate has a molecular weight of 631.75 g/mol, XLogP of 3.54, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [7-amino-6-[3-[[6-[(2-chloro-4-pyridinyl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]-1λ3-ioda-2-azacyclohepta-3,5,7-trien-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 155736623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).