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

C10H16N6O4 — CID 512011

IUPAC2-[(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)methoxy]ethyl 2-aminoacetate
SMILESNCC(=O)OCCOCN1C=NC2C(=O)NC(N)=NC21
InChIInChI=1S/C10H16N6O4/c11-3-6(17)20-2-1-19-5-16-4-13-7-8(16)14-10(12)15-9(7)18/h4,7-8H,1-3,5,11H2,(H3,12,14,15,18)
InChIKeyTYMAJVWKRIOWBD-UHFFFAOYSA-N
MW284.28 g/mol
LogP-3.05
Rot. Bonds6

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

2-[(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)methoxy]ethyl 2-aminoacetate (PubChem CID 512011) has the molecular formula C10H16N6O4 and a molecular weight of 284.28 g/mol. Its IUPAC name is 2-[(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)methoxy]ethyl 2-aminoacetate.

Molecular Properties

Compound Name2-[(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)methoxy]ethyl 2-aminoacetate
PubChem CID512011
Molecular FormulaC10H16N6O4
Molecular Weight284.28 g/mol
Exact Mass284.12
IUPAC Name2-[(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)methoxy]ethyl 2-aminoacetate
SMILESNCC(=O)OCCOCN1C=NC2C(=O)NC(N)=NC21
InChIInChI=1S/C10H16N6O4/c11-3-6(17)20-2-1-19-5-16-4-13-7-8(16)14-10(12)15-9(7)18/h4,7-8H,1-3,5,11H2,(H3,12,14,15,18)
InChIKeyTYMAJVWKRIOWBD-UHFFFAOYSA-N
XLogP-3.05
TPSA144.63 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 5-3.05
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-aminoacetate?
The IUPAC name of 2-[(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)methoxy]ethyl 2-aminoacetate (CID 512011) is 2-[(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)methoxy]ethyl 2-aminoacetate.
What is the SMILES notation for 2-[(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)methoxy]ethyl 2-aminoacetate?
The canonical SMILES for 2-[(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)methoxy]ethyl 2-aminoacetate is NCC(=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-aminoacetate?
The InChIKey is TYMAJVWKRIOWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N6O4/c11-3-6(17)20-2-1-19-5-16-4-13-7-8(16)14-10(12)15-9(7)18/h4,7-8H,1-3,5,11H2,(H3,12,14,15,18).
What are the key properties of 2-[(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)methoxy]ethyl 2-aminoacetate?
2-[(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)methoxy]ethyl 2-aminoacetate has a molecular weight of 284.28 g/mol, XLogP of -3.05, 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-aminoacetate is sourced from PubChem (CID 512011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).