propan-2-yl (2S)-2-[[(2S,5S,6R)-5-[(1R)-1-[2-amino-6-(dimethylamino)purin-9-yl]ethoxy]-6-methyl-1,3-dioxepan-2-yl]amino]propanoate

C21H35N7O5 — CID 170050111

About propan-2-yl (2S)-2-[[(2S,5S,6R)-5-[(1R)-1-[2-amino-6-(dimethylamino)purin-9-yl]ethoxy]-6-methyl-1,3-dioxepan-2-yl]amino]propanoate

propan-2-yl (2S)-2-[[(2S,5S,6R)-5-[(1R)-1-[2-amino-6-(dimethylamino)purin-9-yl]ethoxy]-6-methyl-1,3-dioxepan-2-yl]amino]propanoate (PubChem CID 170050111) has the molecular formula C21H35N7O5 and a molecular weight of 465.56 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[(2S,5S,6R)-5-[(1R)-1-[2-amino-6-(dimethylamino)purin-9-yl]ethoxy]-6-methyl-1,3-dioxepan-2-yl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[(2S,5S,6R)-5-[(1R)-1-[2-amino-6-(dimethylamino)purin-9-yl]ethoxy]-6-methyl-1,3-dioxepan-2-yl]amino]propanoate
• PubChem CID: 170050111
• Molecular Formula: C21H35N7O5
• Molecular Weight: 465.56 g/mol
• Exact Mass: 465.27
• IUPAC Name: propan-2-yl (2S)-2-[[(2S,5S,6R)-5-[(1R)-1-[2-amino-6-(dimethylamino)purin-9-yl]ethoxy]-6-methyl-1,3-dioxepan-2-yl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@H](C)N[C@H]1OC[C@@H](C)[C@H](O[C@H](C)n2cnc3c(N(C)C)nc(N)nc32)CO1
• InChI: InChI=1S/C21H35N7O5/c1-11(2)32-19(29)13(4)24-21-30-8-12(3)15(9-31-21)33-14(5)28-10-23-16-17(27(6)7)25-20(22)26-18(16)28/h10-15,21,24H,8-9H2,1-7H3,(H2,22,25,26)/t12-,13+,14-,15-,21+/m1/s1
• InChIKey: XXXVZLPIAWTVPT-OTECHRMGSA-N
• XLogP: 1.27
• TPSA: 138.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.56
LogP ≤ 5	1.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[(2S,5S,6R)-5-[(1R)-1-[2-amino-6-(dimethylamino)purin-9-yl]ethoxy]-6-methyl-1,3-dioxepan-2-yl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[(2S,5S,6R)-5-[(1R)-1-[2-amino-6-(dimethylamino)purin-9-yl]ethoxy]-6-methyl-1,3-dioxepan-2-yl]amino]propanoate (CID 170050111) is propan-2-yl (2S)-2-[[(2S,5S,6R)-5-[(1R)-1-[2-amino-6-(dimethylamino)purin-9-yl]ethoxy]-6-methyl-1,3-dioxepan-2-yl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[(2S,5S,6R)-5-[(1R)-1-[2-amino-6-(dimethylamino)purin-9-yl]ethoxy]-6-methyl-1,3-dioxepan-2-yl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[(2S,5S,6R)-5-[(1R)-1-[2-amino-6-(dimethylamino)purin-9-yl]ethoxy]-6-methyl-1,3-dioxepan-2-yl]amino]propanoate is CC(C)OC(=O)[C@H](C)N[C@H]1OC[C@@H](C)[C@H](O[C@H](C)n2cnc3c(N(C)C)nc(N)nc32)CO1.

What is the InChIKey of propan-2-yl (2S)-2-[[(2S,5S,6R)-5-[(1R)-1-[2-amino-6-(dimethylamino)purin-9-yl]ethoxy]-6-methyl-1,3-dioxepan-2-yl]amino]propanoate?

The InChIKey is XXXVZLPIAWTVPT-OTECHRMGSA-N. The full InChI is InChI=1S/C21H35N7O5/c1-11(2)32-19(29)13(4)24-21-30-8-12(3)15(9-31-21)33-14(5)28-10-23-16-17(27(6)7)25-20(22)26-18(16)28/h10-15,21,24H,8-9H2,1-7H3,(H2,22,25,26)/t12-,13+,14-,15-,21+/m1/s1.

What are the key properties of propan-2-yl (2S)-2-[[(2S,5S,6R)-5-[(1R)-1-[2-amino-6-(dimethylamino)purin-9-yl]ethoxy]-6-methyl-1,3-dioxepan-2-yl]amino]propanoate?

propan-2-yl (2S)-2-[[(2S,5S,6R)-5-[(1R)-1-[2-amino-6-(dimethylamino)purin-9-yl]ethoxy]-6-methyl-1,3-dioxepan-2-yl]amino]propanoate has a molecular weight of 465.56 g/mol, XLogP of 1.27, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[(2S,5S,6R)-5-[(1R)-1-[2-amino-6-(dimethylamino)purin-9-yl]ethoxy]-6-methyl-1,3-dioxepan-2-yl]amino]propanoate is sourced from PubChem (CID 170050111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).