3-[(2-aminopurin-9-yl)methoxy]propyl 2-acetyloxyacetate

C13H17N5O5 — CID 70488393

IUPAC3-[(2-aminopurin-9-yl)methoxy]propyl 2-acetyloxyacetate
SMILESCC(=O)OCC(=O)OCCCOCn1cnc2cnc(N)nc21
InChIInChI=1S/C13H17N5O5/c1-9(19)23-6-11(20)22-4-2-3-21-8-18-7-16-10-5-15-13(14)17-12(10)18/h5,7H,2-4,6,8H2,1H3,(H2,14,15,17)
InChIKeyVTPIPJVHTZDEPE-UHFFFAOYSA-N
MW323.31 g/mol
LogP-0.12
Rot. Bonds8

About 3-[(2-aminopurin-9-yl)methoxy]propyl 2-acetyloxyacetate

3-[(2-aminopurin-9-yl)methoxy]propyl 2-acetyloxyacetate (PubChem CID 70488393) has the molecular formula C13H17N5O5 and a molecular weight of 323.31 g/mol. Its IUPAC name is 3-[(2-aminopurin-9-yl)methoxy]propyl 2-acetyloxyacetate.

Molecular Properties

Compound Name3-[(2-aminopurin-9-yl)methoxy]propyl 2-acetyloxyacetate
PubChem CID70488393
Molecular FormulaC13H17N5O5
Molecular Weight323.31 g/mol
Exact Mass323.12
IUPAC Name3-[(2-aminopurin-9-yl)methoxy]propyl 2-acetyloxyacetate
SMILESCC(=O)OCC(=O)OCCCOCn1cnc2cnc(N)nc21
InChIInChI=1S/C13H17N5O5/c1-9(19)23-6-11(20)22-4-2-3-21-8-18-7-16-10-5-15-13(14)17-12(10)18/h5,7H,2-4,6,8H2,1H3,(H2,14,15,17)
InChIKeyVTPIPJVHTZDEPE-UHFFFAOYSA-N
XLogP-0.12
TPSA131.45 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-aminopurin-9-yl)methoxy]propyl 2-acetyloxyacetate?
The IUPAC name of 3-[(2-aminopurin-9-yl)methoxy]propyl 2-acetyloxyacetate (CID 70488393) is 3-[(2-aminopurin-9-yl)methoxy]propyl 2-acetyloxyacetate.
What is the SMILES notation for 3-[(2-aminopurin-9-yl)methoxy]propyl 2-acetyloxyacetate?
The canonical SMILES for 3-[(2-aminopurin-9-yl)methoxy]propyl 2-acetyloxyacetate is CC(=O)OCC(=O)OCCCOCn1cnc2cnc(N)nc21.
What is the InChIKey of 3-[(2-aminopurin-9-yl)methoxy]propyl 2-acetyloxyacetate?
The InChIKey is VTPIPJVHTZDEPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O5/c1-9(19)23-6-11(20)22-4-2-3-21-8-18-7-16-10-5-15-13(14)17-12(10)18/h5,7H,2-4,6,8H2,1H3,(H2,14,15,17).
What are the key properties of 3-[(2-aminopurin-9-yl)methoxy]propyl 2-acetyloxyacetate?
3-[(2-aminopurin-9-yl)methoxy]propyl 2-acetyloxyacetate has a molecular weight of 323.31 g/mol, XLogP of -0.12, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-aminopurin-9-yl)methoxy]propyl 2-acetyloxyacetate is sourced from PubChem (CID 70488393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).