[3-[1-(2-amino-6-chloropurin-9-yl)propan-2-yloxy]-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid

C13H15ClF6N5O4P — CID 18936549

IUPAC[3-[1-(2-amino-6-chloropurin-9-yl)propan-2-yloxy]-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid
SMILESCC(Cn1cnc2c(Cl)nc(N)nc21)OC(CC(F)(F)F)(CC(F)(F)F)P(=O)(O)O
InChIInChI=1S/C13H15ClF6N5O4P/c1-6(2-25-5-22-7-8(14)23-10(21)24-9(7)25)29-11(30(26,27)28,3-12(15,16)17)4-13(18,19)20/h5-6H,2-4H2,1H3,(H2,21,23,24)(H2,26,27,28)
InChIKeyMKZWHEZJSJSXFV-UHFFFAOYSA-N
MW485.71 g/mol
LogP3.25
Rot. Bonds7

About [3-[1-(2-amino-6-chloropurin-9-yl)propan-2-yloxy]-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid

[3-[1-(2-amino-6-chloropurin-9-yl)propan-2-yloxy]-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid (PubChem CID 18936549) has the molecular formula C13H15ClF6N5O4P and a molecular weight of 485.71 g/mol. Its IUPAC name is [3-[1-(2-amino-6-chloropurin-9-yl)propan-2-yloxy]-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid.

Molecular Properties

Compound Name[3-[1-(2-amino-6-chloropurin-9-yl)propan-2-yloxy]-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid
PubChem CID18936549
Molecular FormulaC13H15ClF6N5O4P
Molecular Weight485.71 g/mol
Exact Mass485.05
IUPAC Name[3-[1-(2-amino-6-chloropurin-9-yl)propan-2-yloxy]-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid
SMILESCC(Cn1cnc2c(Cl)nc(N)nc21)OC(CC(F)(F)F)(CC(F)(F)F)P(=O)(O)O
InChIInChI=1S/C13H15ClF6N5O4P/c1-6(2-25-5-22-7-8(14)23-10(21)24-9(7)25)29-11(30(26,27)28,3-12(15,16)17)4-13(18,19)20/h5-6H,2-4H2,1H3,(H2,21,23,24)(H2,26,27,28)
InChIKeyMKZWHEZJSJSXFV-UHFFFAOYSA-N
XLogP3.25
TPSA136.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.71
LogP ≤ 53.25
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 [3-[1-(2-amino-6-chloropurin-9-yl)propan-2-yloxy]-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid?
The IUPAC name of [3-[1-(2-amino-6-chloropurin-9-yl)propan-2-yloxy]-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid (CID 18936549) is [3-[1-(2-amino-6-chloropurin-9-yl)propan-2-yloxy]-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid.
What is the SMILES notation for [3-[1-(2-amino-6-chloropurin-9-yl)propan-2-yloxy]-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid?
The canonical SMILES for [3-[1-(2-amino-6-chloropurin-9-yl)propan-2-yloxy]-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid is CC(Cn1cnc2c(Cl)nc(N)nc21)OC(CC(F)(F)F)(CC(F)(F)F)P(=O)(O)O.
What is the InChIKey of [3-[1-(2-amino-6-chloropurin-9-yl)propan-2-yloxy]-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid?
The InChIKey is MKZWHEZJSJSXFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClF6N5O4P/c1-6(2-25-5-22-7-8(14)23-10(21)24-9(7)25)29-11(30(26,27)28,3-12(15,16)17)4-13(18,19)20/h5-6H,2-4H2,1H3,(H2,21,23,24)(H2,26,27,28).
What are the key properties of [3-[1-(2-amino-6-chloropurin-9-yl)propan-2-yloxy]-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid?
[3-[1-(2-amino-6-chloropurin-9-yl)propan-2-yloxy]-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid has a molecular weight of 485.71 g/mol, XLogP of 3.25, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-(2-amino-6-chloropurin-9-yl)propan-2-yloxy]-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid is sourced from PubChem (CID 18936549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).