7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-[[(2R)-2-hydroxypropyl]amino]-1,3-dimethylpurine-2,6-dione

C19H24ClN5O5 — CID 41475913

About 7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-[[(2R)-2-hydroxypropyl]amino]-1,3-dimethylpurine-2,6-dione

7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-[[(2R)-2-hydroxypropyl]amino]-1,3-dimethylpurine-2,6-dione (PubChem CID 41475913) has the molecular formula C19H24ClN5O5 and a molecular weight of 437.88 g/mol. Its IUPAC name is 7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-[[(2R)-2-hydroxypropyl]amino]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

• Compound Name: 7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-[[(2R)-2-hydroxypropyl]amino]-1,3-dimethylpurine-2,6-dione
• PubChem CID: 41475913
• Molecular Formula: C19H24ClN5O5
• Molecular Weight: 437.88 g/mol
• Exact Mass: 437.15
• IUPAC Name: 7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-[[(2R)-2-hydroxypropyl]amino]-1,3-dimethylpurine-2,6-dione
• SMILES: C[C@@H](O)CNc1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@@H](O)COc1ccc(Cl)cc1
• InChI: InChI=1S/C19H24ClN5O5/c1-11(26)8-21-18-22-16-15(17(28)24(3)19(29)23(16)2)25(18)9-13(27)10-30-14-6-4-12(20)5-7-14/h4-7,11,13,26-27H,8-10H2,1-3H3,(H,21,22)/t11-,13-/m1/s1
• InChIKey: ZWTPXMAVCPRDDT-DGCLKSJQSA-N
• XLogP: 0.32
• TPSA: 123.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.88
LogP ≤ 5	0.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-[[(2R)-2-hydroxypropyl]amino]-1,3-dimethylpurine-2,6-dione?

The IUPAC name of 7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-[[(2R)-2-hydroxypropyl]amino]-1,3-dimethylpurine-2,6-dione (CID 41475913) is 7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-[[(2R)-2-hydroxypropyl]amino]-1,3-dimethylpurine-2,6-dione.

What is the SMILES notation for 7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-[[(2R)-2-hydroxypropyl]amino]-1,3-dimethylpurine-2,6-dione?

The canonical SMILES for 7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-[[(2R)-2-hydroxypropyl]amino]-1,3-dimethylpurine-2,6-dione is C[C@@H](O)CNc1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@@H](O)COc1ccc(Cl)cc1.

What is the InChIKey of 7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-[[(2R)-2-hydroxypropyl]amino]-1,3-dimethylpurine-2,6-dione?

The InChIKey is ZWTPXMAVCPRDDT-DGCLKSJQSA-N. The full InChI is InChI=1S/C19H24ClN5O5/c1-11(26)8-21-18-22-16-15(17(28)24(3)19(29)23(16)2)25(18)9-13(27)10-30-14-6-4-12(20)5-7-14/h4-7,11,13,26-27H,8-10H2,1-3H3,(H,21,22)/t11-,13-/m1/s1.

What are the key properties of 7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-[[(2R)-2-hydroxypropyl]amino]-1,3-dimethylpurine-2,6-dione?

7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-[[(2R)-2-hydroxypropyl]amino]-1,3-dimethylpurine-2,6-dione has a molecular weight of 437.88 g/mol, XLogP of 0.32, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-[[(2R)-2-hydroxypropyl]amino]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 41475913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).