2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl acetate

C10H13N5O4 — CID 135446930

IUPAC2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl acetate
SMILESCC(=O)OCCOCn1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C10H13N5O4/c1-6(16)19-3-2-18-5-15-4-12-7-8(15)13-10(11)14-9(7)17/h4H,2-3,5H2,1H3,(H3,11,13,14,17)
InChIKeyDMHAXLGAKQREIL-UHFFFAOYSA-N
MW267.24 g/mol
LogP-0.76
Rot. Bonds5

About 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl acetate

2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl acetate (PubChem CID 135446930) has the molecular formula C10H13N5O4 and a molecular weight of 267.24 g/mol. Its IUPAC name is 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl acetate.

Molecular Properties

Compound Name2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl acetate
PubChem CID135446930
Molecular FormulaC10H13N5O4
Molecular Weight267.24 g/mol
Exact Mass267.10
IUPAC Name2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl acetate
SMILESCC(=O)OCCOCn1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C10H13N5O4/c1-6(16)19-3-2-18-5-15-4-12-7-8(15)13-10(11)14-9(7)17/h4H,2-3,5H2,1H3,(H3,11,13,14,17)
InChIKeyDMHAXLGAKQREIL-UHFFFAOYSA-N
XLogP-0.76
TPSA125.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 5-0.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

CID 135398513
CID 135398513
CID 135398740
CID 135398740
CID 135398742
CID 135398742
CID 135398741
CID 135398741
CID 135413535
CID 135413535
CID 135398679
CID 135398679
CID 135428922
CID 135428922
CID 135403591
CID 135403591
CID 135433881
CID 135433881
CID 135405018
CID 135405018
CID 135422933
CID 135422933
CID 135508007
CID 135508007

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl acetate?
The IUPAC name of 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl acetate (CID 135446930) is 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl acetate.
What is the SMILES notation for 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl acetate?
The canonical SMILES for 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl acetate is CC(=O)OCCOCn1cnc2c(=O)[nH]c(N)nc21.
What is the InChIKey of 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl acetate?
The InChIKey is DMHAXLGAKQREIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O4/c1-6(16)19-3-2-18-5-15-4-12-7-8(15)13-10(11)14-9(7)17/h4H,2-3,5H2,1H3,(H3,11,13,14,17).
What are the key properties of 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl acetate?
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl acetate has a molecular weight of 267.24 g/mol, XLogP of -0.76, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl acetate is sourced from PubChem (CID 135446930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).