2-[(1-acetyl-2-amino-6-oxopurin-7-yl)methoxy]ethyl acetate

C12H15N5O5 — CID 67406728

IUPAC2-[(1-acetyl-2-amino-6-oxopurin-7-yl)methoxy]ethyl acetate
SMILESCC(=O)OCCOCn1cnc2nc(N)n(C(C)=O)c(=O)c21
InChIInChI=1S/C12H15N5O5/c1-7(18)17-11(20)9-10(15-12(17)13)14-5-16(9)6-21-3-4-22-8(2)19/h5H,3-4,6H2,1-2H3,(H2,13,15)
InChIKeyALHJSHITDCHTBB-UHFFFAOYSA-N
MW309.28 g/mol
LogP-0.63
Rot. Bonds5

About 2-[(1-acetyl-2-amino-6-oxopurin-7-yl)methoxy]ethyl acetate

2-[(1-acetyl-2-amino-6-oxopurin-7-yl)methoxy]ethyl acetate (PubChem CID 67406728) has the molecular formula C12H15N5O5 and a molecular weight of 309.28 g/mol. Its IUPAC name is 2-[(1-acetyl-2-amino-6-oxopurin-7-yl)methoxy]ethyl acetate.

Molecular Properties

Compound Name2-[(1-acetyl-2-amino-6-oxopurin-7-yl)methoxy]ethyl acetate
PubChem CID67406728
Molecular FormulaC12H15N5O5
Molecular Weight309.28 g/mol
Exact Mass309.11
IUPAC Name2-[(1-acetyl-2-amino-6-oxopurin-7-yl)methoxy]ethyl acetate
SMILESCC(=O)OCCOCn1cnc2nc(N)n(C(C)=O)c(=O)c21
InChIInChI=1S/C12H15N5O5/c1-7(18)17-11(20)9-10(15-12(17)13)14-5-16(9)6-21-3-4-22-8(2)19/h5H,3-4,6H2,1-2H3,(H2,13,15)
InChIKeyALHJSHITDCHTBB-UHFFFAOYSA-N
XLogP-0.63
TPSA131.33 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.28
LogP ≤ 5-0.63
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 2-[(1-acetyl-2-amino-6-oxopurin-7-yl)methoxy]ethyl acetate?
The IUPAC name of 2-[(1-acetyl-2-amino-6-oxopurin-7-yl)methoxy]ethyl acetate (CID 67406728) is 2-[(1-acetyl-2-amino-6-oxopurin-7-yl)methoxy]ethyl acetate.
What is the SMILES notation for 2-[(1-acetyl-2-amino-6-oxopurin-7-yl)methoxy]ethyl acetate?
The canonical SMILES for 2-[(1-acetyl-2-amino-6-oxopurin-7-yl)methoxy]ethyl acetate is CC(=O)OCCOCn1cnc2nc(N)n(C(C)=O)c(=O)c21.
What is the InChIKey of 2-[(1-acetyl-2-amino-6-oxopurin-7-yl)methoxy]ethyl acetate?
The InChIKey is ALHJSHITDCHTBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O5/c1-7(18)17-11(20)9-10(15-12(17)13)14-5-16(9)6-21-3-4-22-8(2)19/h5H,3-4,6H2,1-2H3,(H2,13,15).
What are the key properties of 2-[(1-acetyl-2-amino-6-oxopurin-7-yl)methoxy]ethyl acetate?
2-[(1-acetyl-2-amino-6-oxopurin-7-yl)methoxy]ethyl acetate has a molecular weight of 309.28 g/mol, XLogP of -0.63, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-acetyl-2-amino-6-oxopurin-7-yl)methoxy]ethyl acetate is sourced from PubChem (CID 67406728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).