2-[(6-aminopurin-9-yl)methoxy]ethyl dihydrogen phosphate

C8H12N5O5P — CID 501025

IUPAC2-[(6-aminopurin-9-yl)methoxy]ethyl dihydrogen phosphate
SMILESNc1ncnc2c1ncn2COCCOP(=O)(O)O
InChIInChI=1S/C8H12N5O5P/c9-7-6-8(11-3-10-7)13(4-12-6)5-17-1-2-18-19(14,15)16/h3-4H,1-2,5H2,(H2,9,10,11)(H2,14,15,16)
InChIKeyWGADUGLVETYHTG-UHFFFAOYSA-N
MW289.19 g/mol
LogP-0.51
Rot. Bonds6

About 2-[(6-aminopurin-9-yl)methoxy]ethyl dihydrogen phosphate

2-[(6-aminopurin-9-yl)methoxy]ethyl dihydrogen phosphate (PubChem CID 501025) has the molecular formula C8H12N5O5P and a molecular weight of 289.19 g/mol. Its IUPAC name is 2-[(6-aminopurin-9-yl)methoxy]ethyl dihydrogen phosphate.

Molecular Properties

Compound Name2-[(6-aminopurin-9-yl)methoxy]ethyl dihydrogen phosphate
PubChem CID501025
Molecular FormulaC8H12N5O5P
Molecular Weight289.19 g/mol
Exact Mass289.06
IUPAC Name2-[(6-aminopurin-9-yl)methoxy]ethyl dihydrogen phosphate
SMILESNc1ncnc2c1ncn2COCCOP(=O)(O)O
InChIInChI=1S/C8H12N5O5P/c9-7-6-8(11-3-10-7)13(4-12-6)5-17-1-2-18-19(14,15)16/h3-4H,1-2,5H2,(H2,9,10,11)(H2,14,15,16)
InChIKeyWGADUGLVETYHTG-UHFFFAOYSA-N
XLogP-0.51
TPSA145.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.19
LogP ≤ 5-0.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-aminopurin-9-yl)methoxy]ethyl dihydrogen phosphate?
The IUPAC name of 2-[(6-aminopurin-9-yl)methoxy]ethyl dihydrogen phosphate (CID 501025) is 2-[(6-aminopurin-9-yl)methoxy]ethyl dihydrogen phosphate.
What is the SMILES notation for 2-[(6-aminopurin-9-yl)methoxy]ethyl dihydrogen phosphate?
The canonical SMILES for 2-[(6-aminopurin-9-yl)methoxy]ethyl dihydrogen phosphate is Nc1ncnc2c1ncn2COCCOP(=O)(O)O.
What is the InChIKey of 2-[(6-aminopurin-9-yl)methoxy]ethyl dihydrogen phosphate?
The InChIKey is WGADUGLVETYHTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N5O5P/c9-7-6-8(11-3-10-7)13(4-12-6)5-17-1-2-18-19(14,15)16/h3-4H,1-2,5H2,(H2,9,10,11)(H2,14,15,16).
What are the key properties of 2-[(6-aminopurin-9-yl)methoxy]ethyl dihydrogen phosphate?
2-[(6-aminopurin-9-yl)methoxy]ethyl dihydrogen phosphate has a molecular weight of 289.19 g/mol, XLogP of -0.51, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-aminopurin-9-yl)methoxy]ethyl dihydrogen phosphate is sourced from PubChem (CID 501025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).