[3-[2-[2-amino-6-(dimethylamino)purin-9-yl]ethoxy]-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid

C14H19F6N6O4P — CID 21253163

IUPAC[3-[2-[2-amino-6-(dimethylamino)purin-9-yl]ethoxy]-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid
SMILESCN(C)c1nc(N)nc2c1ncn2CCOC(CC(F)(F)F)(CC(F)(F)F)P(=O)(O)O
InChIInChI=1S/C14H19F6N6O4P/c1-25(2)9-8-10(24-11(21)23-9)26(7-22-8)3-4-30-12(31(27,28)29,5-13(15,16)17)6-14(18,19)20/h7H,3-6H2,1-2H3,(H2,21,23,24)(H2,27,28,29)
InChIKeyYNMWUPQTYABNIP-UHFFFAOYSA-N
MW480.31 g/mol
LogP2.27
Rot. Bonds8

About [3-[2-[2-amino-6-(dimethylamino)purin-9-yl]ethoxy]-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid

[3-[2-[2-amino-6-(dimethylamino)purin-9-yl]ethoxy]-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid (PubChem CID 21253163) has the molecular formula C14H19F6N6O4P and a molecular weight of 480.31 g/mol. Its IUPAC name is [3-[2-[2-amino-6-(dimethylamino)purin-9-yl]ethoxy]-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid.

Molecular Properties

Compound Name[3-[2-[2-amino-6-(dimethylamino)purin-9-yl]ethoxy]-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid
PubChem CID21253163
Molecular FormulaC14H19F6N6O4P
Molecular Weight480.31 g/mol
Exact Mass480.11
IUPAC Name[3-[2-[2-amino-6-(dimethylamino)purin-9-yl]ethoxy]-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid
SMILESCN(C)c1nc(N)nc2c1ncn2CCOC(CC(F)(F)F)(CC(F)(F)F)P(=O)(O)O
InChIInChI=1S/C14H19F6N6O4P/c1-25(2)9-8-10(24-11(21)23-9)26(7-22-8)3-4-30-12(31(27,28)29,5-13(15,16)17)6-14(18,19)20/h7H,3-6H2,1-2H3,(H2,21,23,24)(H2,27,28,29)
InChIKeyYNMWUPQTYABNIP-UHFFFAOYSA-N
XLogP2.27
TPSA139.62 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.31
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[3-[2-(2-amino-6-anilinopurin-9-yl)ethoxy]-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid
CID 21253161
[2-[2-(2,6-diaminopurin-9-yl)ethoxy]-4,4,4-trifluorobutan-2-yl]phosphonic acid
CID 70272477
[3-[2-(6-aminopurin-9-yl)ethoxy]-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid
CID 19349735
9-ethyl-6-N,6-N-dimethylpurine-2,6-diamine
CID 86046952
[3-[1-(2-amino-6-chloropurin-9-yl)propan-2-yloxy]-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid
CID 18936549
[3-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethoxy]-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid
CID 19349736
5-[2-amino-6-(dimethylamino)purin-9-yl]pentan-1-ol
CID 19603033
[3-[1-[2-amino-6-(2-methylanilino)purin-9-yl]propan-2-yloxy]-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid
CID 21253164
2-(2-amino-6-chloropurin-9-yl)ethoxymethyl-methoxyphosphinic acid
CID 167008984
9-[2-(2-diethoxyphosphorylpropan-2-yloxy)ethyl]-6-phenylmethoxypurin-2-amine
CID 15667236
2-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]ethoxymethyl-(2,2,2-trifluoroethyl)phosphinic acid
CID 24886969
2-[2-amino-6-(benzotriazol-1-yloxy)purin-9-yl]ethoxymethylphosphonic acid
CID 118972725

Frequently Asked Questions

What is the IUPAC name of [3-[2-[2-amino-6-(dimethylamino)purin-9-yl]ethoxy]-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid?
The IUPAC name of [3-[2-[2-amino-6-(dimethylamino)purin-9-yl]ethoxy]-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid (CID 21253163) is [3-[2-[2-amino-6-(dimethylamino)purin-9-yl]ethoxy]-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid.
What is the SMILES notation for [3-[2-[2-amino-6-(dimethylamino)purin-9-yl]ethoxy]-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid?
The canonical SMILES for [3-[2-[2-amino-6-(dimethylamino)purin-9-yl]ethoxy]-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid is CN(C)c1nc(N)nc2c1ncn2CCOC(CC(F)(F)F)(CC(F)(F)F)P(=O)(O)O.
What is the InChIKey of [3-[2-[2-amino-6-(dimethylamino)purin-9-yl]ethoxy]-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid?
The InChIKey is YNMWUPQTYABNIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F6N6O4P/c1-25(2)9-8-10(24-11(21)23-9)26(7-22-8)3-4-30-12(31(27,28)29,5-13(15,16)17)6-14(18,19)20/h7H,3-6H2,1-2H3,(H2,21,23,24)(H2,27,28,29).
What are the key properties of [3-[2-[2-amino-6-(dimethylamino)purin-9-yl]ethoxy]-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid?
[3-[2-[2-amino-6-(dimethylamino)purin-9-yl]ethoxy]-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid has a molecular weight of 480.31 g/mol, XLogP of 2.27, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[2-amino-6-(dimethylamino)purin-9-yl]ethoxy]-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid is sourced from PubChem (CID 21253163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).