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

C10H14N8O4 — CID 512015

IUPAC2-[(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)methoxy]ethyl 2-azidoacetate
SMILES[N-]=[N+]=NCC(=O)OCCOCN1C=NC2C(=O)NC(N)=NC21
InChIInChI=1S/C10H14N8O4/c11-10-15-8-7(9(20)16-10)13-4-18(8)5-21-1-2-22-6(19)3-14-17-12/h4,7-8H,1-3,5H2,(H3,11,15,16,20)
InChIKeyBLQIWSJLQOCUDU-UHFFFAOYSA-N
MW310.27 g/mol
LogP-1.70
Rot. Bonds7

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

2-[(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)methoxy]ethyl 2-azidoacetate (PubChem CID 512015) has the molecular formula C10H14N8O4 and a molecular weight of 310.27 g/mol. Its IUPAC name is 2-[(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)methoxy]ethyl 2-azidoacetate.

Molecular Properties

Compound Name2-[(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)methoxy]ethyl 2-azidoacetate
PubChem CID512015
Molecular FormulaC10H14N8O4
Molecular Weight310.27 g/mol
Exact Mass310.11
IUPAC Name2-[(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)methoxy]ethyl 2-azidoacetate
SMILES[N-]=[N+]=NCC(=O)OCCOCN1C=NC2C(=O)NC(N)=NC21
InChIInChI=1S/C10H14N8O4/c11-10-15-8-7(9(20)16-10)13-4-18(8)5-21-1-2-22-6(19)3-14-17-12/h4,7-8H,1-3,5H2,(H3,11,15,16,20)
InChIKeyBLQIWSJLQOCUDU-UHFFFAOYSA-N
XLogP-1.70
TPSA167.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.27
LogP ≤ 5-1.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', '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-azidoacetate?
The IUPAC name of 2-[(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)methoxy]ethyl 2-azidoacetate (CID 512015) is 2-[(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)methoxy]ethyl 2-azidoacetate.
What is the SMILES notation for 2-[(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)methoxy]ethyl 2-azidoacetate?
The canonical SMILES for 2-[(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)methoxy]ethyl 2-azidoacetate is [N-]=[N+]=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-azidoacetate?
The InChIKey is BLQIWSJLQOCUDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N8O4/c11-10-15-8-7(9(20)16-10)13-4-18(8)5-21-1-2-22-6(19)3-14-17-12/h4,7-8H,1-3,5H2,(H3,11,15,16,20).
What are the key properties of 2-[(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)methoxy]ethyl 2-azidoacetate?
2-[(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)methoxy]ethyl 2-azidoacetate has a molecular weight of 310.27 g/mol, XLogP of -1.70, 7 rotatable bonds, 2 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-azidoacetate is sourced from PubChem (CID 512015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).