[2-amino-3-[3-[[6-[(2-chloro-1,3-thiazol-4-yl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate

C19H19ClN5O6PS — CID 155375629

About [2-amino-3-[3-[[6-[(2-chloro-1,3-thiazol-4-yl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate

[2-amino-3-[3-[[6-[(2-chloro-1,3-thiazol-4-yl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate (PubChem CID 155375629) has the molecular formula C19H19ClN5O6PS and a molecular weight of 511.88 g/mol. Its IUPAC name is [2-amino-3-[3-[[6-[(2-chloro-1,3-thiazol-4-yl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [2-amino-3-[3-[[6-[(2-chloro-1,3-thiazol-4-yl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate
• PubChem CID: 155375629
• Molecular Formula: C19H19ClN5O6PS
• Molecular Weight: 511.88 g/mol
• Exact Mass: 511.05
• IUPAC Name: [2-amino-3-[3-[[6-[(2-chloro-1,3-thiazol-4-yl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate
• SMILES: NC1C(c2cc(Cc3ccc(OCc4csc(Cl)n4)nc3)no2)=CC=CN1COP(=O)(O)O
• InChI: InChI=1S/C19H19ClN5O6PS/c20-19-23-14(10-33-19)9-29-17-4-3-12(8-22-17)6-13-7-16(31-24-13)15-2-1-5-25(18(15)21)11-30-32(26,27)28/h1-5,7-8,10,18H,6,9,11,21H2,(H2,26,27,28)
• InChIKey: RJWIQRQJFXZPOG-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 157.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.88
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-[3-[[6-[(2-chloro-1,3-thiazol-4-yl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate?

The IUPAC name of [2-amino-3-[3-[[6-[(2-chloro-1,3-thiazol-4-yl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate (CID 155375629) is [2-amino-3-[3-[[6-[(2-chloro-1,3-thiazol-4-yl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate.

What is the SMILES notation for [2-amino-3-[3-[[6-[(2-chloro-1,3-thiazol-4-yl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate?

The canonical SMILES for [2-amino-3-[3-[[6-[(2-chloro-1,3-thiazol-4-yl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate is NC1C(c2cc(Cc3ccc(OCc4csc(Cl)n4)nc3)no2)=CC=CN1COP(=O)(O)O.

What is the InChIKey of [2-amino-3-[3-[[6-[(2-chloro-1,3-thiazol-4-yl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate?

The InChIKey is RJWIQRQJFXZPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN5O6PS/c20-19-23-14(10-33-19)9-29-17-4-3-12(8-22-17)6-13-7-16(31-24-13)15-2-1-5-25(18(15)21)11-30-32(26,27)28/h1-5,7-8,10,18H,6,9,11,21H2,(H2,26,27,28).

What are the key properties of [2-amino-3-[3-[[6-[(2-chloro-1,3-thiazol-4-yl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate?

[2-amino-3-[3-[[6-[(2-chloro-1,3-thiazol-4-yl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate has a molecular weight of 511.88 g/mol, XLogP of 2.91, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-3-[3-[[6-[(2-chloro-1,3-thiazol-4-yl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 155375629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).