[1-[3-[6-amino-8-[[2-[2-(5-methylfuran-2-yl)phenyl]-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]propylamino]-2-methyl-1-oxopropan-2-yl] acetate

C28H30N6O6S — CID 90072922

About [1-[3-[6-amino-8-[[2-[2-(5-methylfuran-2-yl)phenyl]-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]propylamino]-2-methyl-1-oxopropan-2-yl] acetate

[1-[3-[6-amino-8-[[2-[2-(5-methylfuran-2-yl)phenyl]-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]propylamino]-2-methyl-1-oxopropan-2-yl] acetate (PubChem CID 90072922) has the molecular formula C28H30N6O6S and a molecular weight of 578.65 g/mol. Its IUPAC name is [1-[3-[6-amino-8-[[2-[2-(5-methylfuran-2-yl)phenyl]-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]propylamino]-2-methyl-1-oxopropan-2-yl] acetate.

Molecular Properties

• Compound Name: [1-[3-[6-amino-8-[[2-[2-(5-methylfuran-2-yl)phenyl]-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]propylamino]-2-methyl-1-oxopropan-2-yl] acetate
• PubChem CID: 90072922
• Molecular Formula: C28H30N6O6S
• Molecular Weight: 578.65 g/mol
• Exact Mass: 578.19
• IUPAC Name: [1-[3-[6-amino-8-[[2-[2-(5-methylfuran-2-yl)phenyl]-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]propylamino]-2-methyl-1-oxopropan-2-yl] acetate
• SMILES: CC(=O)OC(C)(C)C(=O)NCCCn1c(SC2=COC(c3ccccc3-c3ccc(C)o3)O2)nc2c(N)ncnc21
• InChI: InChI=1S/C28H30N6O6S/c1-16-10-11-20(38-16)18-8-5-6-9-19(18)25-37-14-21(39-25)41-27-33-22-23(29)31-15-32-24(22)34(27)13-7-12-30-26(36)28(3,4)40-17(2)35/h5-6,8-11,14-15,25H,7,12-13H2,1-4H3,(H,30,36)(H2,29,31,32)
• InChIKey: KPZLHPUCGORUHB-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 156.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.65
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[3-[6-amino-8-[[2-[2-(5-methylfuran-2-yl)phenyl]-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]propylamino]-2-methyl-1-oxopropan-2-yl] acetate?

The IUPAC name of [1-[3-[6-amino-8-[[2-[2-(5-methylfuran-2-yl)phenyl]-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]propylamino]-2-methyl-1-oxopropan-2-yl] acetate (CID 90072922) is [1-[3-[6-amino-8-[[2-[2-(5-methylfuran-2-yl)phenyl]-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]propylamino]-2-methyl-1-oxopropan-2-yl] acetate.

What is the SMILES notation for [1-[3-[6-amino-8-[[2-[2-(5-methylfuran-2-yl)phenyl]-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]propylamino]-2-methyl-1-oxopropan-2-yl] acetate?

The canonical SMILES for [1-[3-[6-amino-8-[[2-[2-(5-methylfuran-2-yl)phenyl]-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]propylamino]-2-methyl-1-oxopropan-2-yl] acetate is CC(=O)OC(C)(C)C(=O)NCCCn1c(SC2=COC(c3ccccc3-c3ccc(C)o3)O2)nc2c(N)ncnc21.

What is the InChIKey of [1-[3-[6-amino-8-[[2-[2-(5-methylfuran-2-yl)phenyl]-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]propylamino]-2-methyl-1-oxopropan-2-yl] acetate?

The InChIKey is KPZLHPUCGORUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O6S/c1-16-10-11-20(38-16)18-8-5-6-9-19(18)25-37-14-21(39-25)41-27-33-22-23(29)31-15-32-24(22)34(27)13-7-12-30-26(36)28(3,4)40-17(2)35/h5-6,8-11,14-15,25H,7,12-13H2,1-4H3,(H,30,36)(H2,29,31,32).

What are the key properties of [1-[3-[6-amino-8-[[2-[2-(5-methylfuran-2-yl)phenyl]-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]propylamino]-2-methyl-1-oxopropan-2-yl] acetate?

[1-[3-[6-amino-8-[[2-[2-(5-methylfuran-2-yl)phenyl]-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]propylamino]-2-methyl-1-oxopropan-2-yl] acetate has a molecular weight of 578.65 g/mol, XLogP of 4.46, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-[6-amino-8-[[2-[2-(5-methylfuran-2-yl)phenyl]-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]propylamino]-2-methyl-1-oxopropan-2-yl] acetate is sourced from PubChem (CID 90072922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).