[3-acetyloxy-2-[(2-amino-6-propan-2-yloxypurin-9-yl)methoxy]propyl] acetate

C16H23N5O6 — CID 14180261

IUPAC[3-acetyloxy-2-[(2-amino-6-propan-2-yloxypurin-9-yl)methoxy]propyl] acetate
SMILESCC(=O)OCC(COC(C)=O)OCn1cnc2c(OC(C)C)nc(N)nc21
InChIInChI=1S/C16H23N5O6/c1-9(2)27-15-13-14(19-16(17)20-15)21(7-18-13)8-26-12(5-24-10(3)22)6-25-11(4)23/h7,9,12H,5-6,8H2,1-4H3,(H2,17,19,20)
InChIKeyVAOBIPFOIFXDOS-UHFFFAOYSA-N
MW381.39 g/mol
LogP0.66
Rot. Bonds9

About [3-acetyloxy-2-[(2-amino-6-propan-2-yloxypurin-9-yl)methoxy]propyl] acetate

[3-acetyloxy-2-[(2-amino-6-propan-2-yloxypurin-9-yl)methoxy]propyl] acetate (PubChem CID 14180261) has the molecular formula C16H23N5O6 and a molecular weight of 381.39 g/mol. Its IUPAC name is [3-acetyloxy-2-[(2-amino-6-propan-2-yloxypurin-9-yl)methoxy]propyl] acetate.

Molecular Properties

Compound Name[3-acetyloxy-2-[(2-amino-6-propan-2-yloxypurin-9-yl)methoxy]propyl] acetate
PubChem CID14180261
Molecular FormulaC16H23N5O6
Molecular Weight381.39 g/mol
Exact Mass381.16
IUPAC Name[3-acetyloxy-2-[(2-amino-6-propan-2-yloxypurin-9-yl)methoxy]propyl] acetate
SMILESCC(=O)OCC(COC(C)=O)OCn1cnc2c(OC(C)C)nc(N)nc21
InChIInChI=1S/C16H23N5O6/c1-9(2)27-15-13-14(19-16(17)20-15)21(7-18-13)8-26-12(5-24-10(3)22)6-25-11(4)23/h7,9,12H,5-6,8H2,1-4H3,(H2,17,19,20)
InChIKeyVAOBIPFOIFXDOS-UHFFFAOYSA-N
XLogP0.66
TPSA140.68 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.39
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze [3-acetyloxy-2-[(2-amino-6-propan-2-yloxypurin-9-yl)methoxy]propyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-2-[(2-amino-6-propan-2-yloxypurin-9-yl)methoxy]propyl] acetate?
The IUPAC name of [3-acetyloxy-2-[(2-amino-6-propan-2-yloxypurin-9-yl)methoxy]propyl] acetate (CID 14180261) is [3-acetyloxy-2-[(2-amino-6-propan-2-yloxypurin-9-yl)methoxy]propyl] acetate.
What is the SMILES notation for [3-acetyloxy-2-[(2-amino-6-propan-2-yloxypurin-9-yl)methoxy]propyl] acetate?
The canonical SMILES for [3-acetyloxy-2-[(2-amino-6-propan-2-yloxypurin-9-yl)methoxy]propyl] acetate is CC(=O)OCC(COC(C)=O)OCn1cnc2c(OC(C)C)nc(N)nc21.
What is the InChIKey of [3-acetyloxy-2-[(2-amino-6-propan-2-yloxypurin-9-yl)methoxy]propyl] acetate?
The InChIKey is VAOBIPFOIFXDOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O6/c1-9(2)27-15-13-14(19-16(17)20-15)21(7-18-13)8-26-12(5-24-10(3)22)6-25-11(4)23/h7,9,12H,5-6,8H2,1-4H3,(H2,17,19,20).
What are the key properties of [3-acetyloxy-2-[(2-amino-6-propan-2-yloxypurin-9-yl)methoxy]propyl] acetate?
[3-acetyloxy-2-[(2-amino-6-propan-2-yloxypurin-9-yl)methoxy]propyl] acetate has a molecular weight of 381.39 g/mol, XLogP of 0.66, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-2-[(2-amino-6-propan-2-yloxypurin-9-yl)methoxy]propyl] acetate is sourced from PubChem (CID 14180261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).