[(1R)-2-(6-aminopurin-9-yl)-1-fluoroethoxy]methylphosphonic acid

C8H11FN5O4P — CID 70693907

IUPAC[(1R)-2-(6-aminopurin-9-yl)-1-fluoroethoxy]methylphosphonic acid
SMILESNc1ncnc2c1ncn2C[C@@H](F)OCP(=O)(O)O
InChIInChI=1S/C8H11FN5O4P/c9-5(18-4-19(15,16)17)1-14-3-13-6-7(10)11-2-12-8(6)14/h2-3,5H,1,4H2,(H2,10,11,12)(H2,15,16,17)/t5-/m0/s1
InChIKeyBRBMEZUIFJSKOB-YFKPBYRVSA-N
MW291.18 g/mol
LogP-0.14
Rot. Bonds5

About [(1R)-2-(6-aminopurin-9-yl)-1-fluoroethoxy]methylphosphonic acid

[(1R)-2-(6-aminopurin-9-yl)-1-fluoroethoxy]methylphosphonic acid (PubChem CID 70693907) has the molecular formula C8H11FN5O4P and a molecular weight of 291.18 g/mol. Its IUPAC name is [(1R)-2-(6-aminopurin-9-yl)-1-fluoroethoxy]methylphosphonic acid.

Molecular Properties

Compound Name[(1R)-2-(6-aminopurin-9-yl)-1-fluoroethoxy]methylphosphonic acid
PubChem CID70693907
Molecular FormulaC8H11FN5O4P
Molecular Weight291.18 g/mol
Exact Mass291.05
IUPAC Name[(1R)-2-(6-aminopurin-9-yl)-1-fluoroethoxy]methylphosphonic acid
SMILESNc1ncnc2c1ncn2C[C@@H](F)OCP(=O)(O)O
InChIInChI=1S/C8H11FN5O4P/c9-5(18-4-19(15,16)17)1-14-3-13-6-7(10)11-2-12-8(6)14/h2-3,5H,1,4H2,(H2,10,11,12)(H2,15,16,17)/t5-/m0/s1
InChIKeyBRBMEZUIFJSKOB-YFKPBYRVSA-N
XLogP-0.14
TPSA136.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.18
LogP ≤ 5-0.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(6-aminopurin-9-yl)-1-fluoroethoxy]methylphosphonic acid?
The IUPAC name of [(1R)-2-(6-aminopurin-9-yl)-1-fluoroethoxy]methylphosphonic acid (CID 70693907) is [(1R)-2-(6-aminopurin-9-yl)-1-fluoroethoxy]methylphosphonic acid.
What is the SMILES notation for [(1R)-2-(6-aminopurin-9-yl)-1-fluoroethoxy]methylphosphonic acid?
The canonical SMILES for [(1R)-2-(6-aminopurin-9-yl)-1-fluoroethoxy]methylphosphonic acid is Nc1ncnc2c1ncn2C[C@@H](F)OCP(=O)(O)O.
What is the InChIKey of [(1R)-2-(6-aminopurin-9-yl)-1-fluoroethoxy]methylphosphonic acid?
The InChIKey is BRBMEZUIFJSKOB-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H11FN5O4P/c9-5(18-4-19(15,16)17)1-14-3-13-6-7(10)11-2-12-8(6)14/h2-3,5H,1,4H2,(H2,10,11,12)(H2,15,16,17)/t5-/m0/s1.
What are the key properties of [(1R)-2-(6-aminopurin-9-yl)-1-fluoroethoxy]methylphosphonic acid?
[(1R)-2-(6-aminopurin-9-yl)-1-fluoroethoxy]methylphosphonic acid has a molecular weight of 291.18 g/mol, XLogP of -0.14, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(6-aminopurin-9-yl)-1-fluoroethoxy]methylphosphonic acid is sourced from PubChem (CID 70693907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).