[(2S)-1-[4-[2-[6-amino-8-(2,3-dihydro-1-benzofuran-5-ylsulfanyl)purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] acetate

C25H30N6O4S — CID 68519768

About [(2S)-1-[4-[2-[6-amino-8-(2,3-dihydro-1-benzofuran-5-ylsulfanyl)purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] acetate

[(2S)-1-[4-[2-[6-amino-8-(2,3-dihydro-1-benzofuran-5-ylsulfanyl)purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] acetate (PubChem CID 68519768) has the molecular formula C25H30N6O4S and a molecular weight of 510.62 g/mol. Its IUPAC name is [(2S)-1-[4-[2-[6-amino-8-(2,3-dihydro-1-benzofuran-5-ylsulfanyl)purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] acetate.

Molecular Properties

• Compound Name: [(2S)-1-[4-[2-[6-amino-8-(2,3-dihydro-1-benzofuran-5-ylsulfanyl)purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] acetate
• PubChem CID: 68519768
• Molecular Formula: C25H30N6O4S
• Molecular Weight: 510.62 g/mol
• Exact Mass: 510.20
• IUPAC Name: [(2S)-1-[4-[2-[6-amino-8-(2,3-dihydro-1-benzofuran-5-ylsulfanyl)purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] acetate
• SMILES: CC(=O)O[C@@H](C)C(=O)N1CCC(CCn2c(Sc3ccc4c(c3)CCO4)nc3c(N)ncnc32)CC1
• InChI: InChI=1S/C25H30N6O4S/c1-15(35-16(2)32)24(33)30-9-5-17(6-10-30)7-11-31-23-21(22(26)27-14-28-23)29-25(31)36-19-3-4-20-18(13-19)8-12-34-20/h3-4,13-15,17H,5-12H2,1-2H3,(H2,26,27,28)/t15-/m0/s1
• InChIKey: NGUNVPZHLMWVQP-HNNXBMFYSA-N
• XLogP: 3.07
• TPSA: 125.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.62
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[4-[2-[6-amino-8-(2,3-dihydro-1-benzofuran-5-ylsulfanyl)purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] acetate?

The IUPAC name of [(2S)-1-[4-[2-[6-amino-8-(2,3-dihydro-1-benzofuran-5-ylsulfanyl)purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] acetate (CID 68519768) is [(2S)-1-[4-[2-[6-amino-8-(2,3-dihydro-1-benzofuran-5-ylsulfanyl)purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] acetate.

What is the SMILES notation for [(2S)-1-[4-[2-[6-amino-8-(2,3-dihydro-1-benzofuran-5-ylsulfanyl)purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] acetate?

The canonical SMILES for [(2S)-1-[4-[2-[6-amino-8-(2,3-dihydro-1-benzofuran-5-ylsulfanyl)purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] acetate is CC(=O)O[C@@H](C)C(=O)N1CCC(CCn2c(Sc3ccc4c(c3)CCO4)nc3c(N)ncnc32)CC1.

What is the InChIKey of [(2S)-1-[4-[2-[6-amino-8-(2,3-dihydro-1-benzofuran-5-ylsulfanyl)purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] acetate?

The InChIKey is NGUNVPZHLMWVQP-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H30N6O4S/c1-15(35-16(2)32)24(33)30-9-5-17(6-10-30)7-11-31-23-21(22(26)27-14-28-23)29-25(31)36-19-3-4-20-18(13-19)8-12-34-20/h3-4,13-15,17H,5-12H2,1-2H3,(H2,26,27,28)/t15-/m0/s1.

What are the key properties of [(2S)-1-[4-[2-[6-amino-8-(2,3-dihydro-1-benzofuran-5-ylsulfanyl)purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] acetate?

[(2S)-1-[4-[2-[6-amino-8-(2,3-dihydro-1-benzofuran-5-ylsulfanyl)purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] acetate has a molecular weight of 510.62 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[4-[2-[6-amino-8-(2,3-dihydro-1-benzofuran-5-ylsulfanyl)purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] acetate is sourced from PubChem (CID 68519768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).