2-[(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)methoxy]ethyl 2-aminopropanoate

C11H18N6O4 — CID 512012

IUPAC2-[(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)methoxy]ethyl 2-aminopropanoate
SMILESCC(N)C(=O)OCCOCN1C=NC2C(=O)NC(N)=NC21
InChIInChI=1S/C11H18N6O4/c1-6(12)10(19)21-3-2-20-5-17-4-14-7-8(17)15-11(13)16-9(7)18/h4,6-8H,2-3,5,12H2,1H3,(H3,13,15,16,18)
InChIKeySLZHXXBPAHOTPH-UHFFFAOYSA-N
MW298.30 g/mol
LogP-2.67
Rot. Bonds6

About 2-[(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)methoxy]ethyl 2-aminopropanoate

2-[(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)methoxy]ethyl 2-aminopropanoate (PubChem CID 512012) has the molecular formula C11H18N6O4 and a molecular weight of 298.30 g/mol. Its IUPAC name is 2-[(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)methoxy]ethyl 2-aminopropanoate.

Molecular Properties

Compound Name2-[(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)methoxy]ethyl 2-aminopropanoate
PubChem CID512012
Molecular FormulaC11H18N6O4
Molecular Weight298.30 g/mol
Exact Mass298.14
IUPAC Name2-[(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)methoxy]ethyl 2-aminopropanoate
SMILESCC(N)C(=O)OCCOCN1C=NC2C(=O)NC(N)=NC21
InChIInChI=1S/C11H18N6O4/c1-6(12)10(19)21-3-2-20-5-17-4-14-7-8(17)15-11(13)16-9(7)18/h4,6-8H,2-3,5,12H2,1H3,(H3,13,15,16,18)
InChIKeySLZHXXBPAHOTPH-UHFFFAOYSA-N
XLogP-2.67
TPSA144.63 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 5-2.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-[(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)methoxy]ethyl 2-aminopropanoate?
The IUPAC name of 2-[(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)methoxy]ethyl 2-aminopropanoate (CID 512012) is 2-[(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)methoxy]ethyl 2-aminopropanoate.
What is the SMILES notation for 2-[(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)methoxy]ethyl 2-aminopropanoate?
The canonical SMILES for 2-[(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)methoxy]ethyl 2-aminopropanoate is CC(N)C(=O)OCCOCN1C=NC2C(=O)NC(N)=NC21.
What is the InChIKey of 2-[(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)methoxy]ethyl 2-aminopropanoate?
The InChIKey is SLZHXXBPAHOTPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N6O4/c1-6(12)10(19)21-3-2-20-5-17-4-14-7-8(17)15-11(13)16-9(7)18/h4,6-8H,2-3,5,12H2,1H3,(H3,13,15,16,18).
What are the key properties of 2-[(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)methoxy]ethyl 2-aminopropanoate?
2-[(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)methoxy]ethyl 2-aminopropanoate has a molecular weight of 298.30 g/mol, XLogP of -2.67, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)methoxy]ethyl 2-aminopropanoate is sourced from PubChem (CID 512012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).