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

C20H23F6N6O4P — CID 21253164

IUPAC[3-[1-[2-amino-6-(2-methylanilino)purin-9-yl]propan-2-yloxy]-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid
SMILESCc1ccccc1Nc1nc(N)nc2c1ncn2CC(C)OC(CC(F)(F)F)(CC(F)(F)F)P(=O)(O)O
InChIInChI=1S/C20H23F6N6O4P/c1-11-5-3-4-6-13(11)29-15-14-16(31-17(27)30-15)32(10-28-14)7-12(2)36-18(37(33,34)35,8-19(21,22)23)9-20(24,25)26/h3-6,10,12H,7-9H2,1-2H3,(H2,33,34,35)(H3,27,29,30,31)
InChIKeyVOMITNFWBBUEJB-UHFFFAOYSA-N
MW556.40 g/mol
LogP4.64
Rot. Bonds9

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

[3-[1-[2-amino-6-(2-methylanilino)purin-9-yl]propan-2-yloxy]-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid (PubChem CID 21253164) has the molecular formula C20H23F6N6O4P and a molecular weight of 556.40 g/mol. Its IUPAC name is [3-[1-[2-amino-6-(2-methylanilino)purin-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-(2-methylanilino)purin-9-yl]propan-2-yloxy]-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid
PubChem CID21253164
Molecular FormulaC20H23F6N6O4P
Molecular Weight556.40 g/mol
Exact Mass556.14
IUPAC Name[3-[1-[2-amino-6-(2-methylanilino)purin-9-yl]propan-2-yloxy]-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid
SMILESCc1ccccc1Nc1nc(N)nc2c1ncn2CC(C)OC(CC(F)(F)F)(CC(F)(F)F)P(=O)(O)O
InChIInChI=1S/C20H23F6N6O4P/c1-11-5-3-4-6-13(11)29-15-14-16(31-17(27)30-15)32(10-28-14)7-12(2)36-18(37(33,34)35,8-19(21,22)23)9-20(24,25)26/h3-6,10,12H,7-9H2,1-2H3,(H2,33,34,35)(H3,27,29,30,31)
InChIKeyVOMITNFWBBUEJB-UHFFFAOYSA-N
XLogP4.64
TPSA148.41 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.40
LogP ≤ 54.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[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-[2-amino-6-(dimethylamino)purin-9-yl]ethoxy]-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid
CID 21253163
[(2R)-1-[2-amino-6-(2-methylpropylamino)purin-9-yl]propan-2-yl]oxymethylphosphonic acid
CID 10948316
1-[2-amino-6-(2-methoxyphenyl)sulfanylpurin-9-yl]propan-2-yloxymethyl-(2,2,2-trifluoroethyl)phosphinic acid
CID 24885154
9-[2-[bis(2,2,2-trifluoroethyl)phosphorylmethoxy]propyl]-6-(2-methylsulfanylphenyl)sulfanylpurin-2-amine
CID 141250483
[2-[2-(2,6-diaminopurin-9-yl)ethoxy]-4,4,4-trifluorobutan-2-yl]phosphonic acid
CID 70272477
[1-[2-amino-6-(4-ethoxyphenyl)sulfanylpurin-9-yl]propan-2-yloxy-[hydroxy(2,2,2-trifluoroethyl)phosphoryl]methyl]-(2,2,2-trifluoroethyl)phosphinic acid
CID 24886714
2-[(2-amino-6-hydrazinylpurin-9-yl)methyl]propane-1,3-diol
CID 15516210
[1-(6-aminopurin-9-yl)propan-2-yloxy-diethoxymethyl]phosphonic acid
CID 175017276
disodium;1-[2-amino-6-[2-(dimethylamino)ethylamino]purin-9-yl]-3-(phosphonatomethoxy)propan-2-ol
CID 11441870
1-(2-amino-6-piperidin-1-ylpurin-9-yl)propan-2-yloxymethylphosphonic acid
CID 18765120
6-chloro-9-[(2R)-2-(diethoxyphosphorylmethoxy)propyl]purin-2-amine
CID 118462107

Frequently Asked Questions

What is the IUPAC name of [3-[1-[2-amino-6-(2-methylanilino)purin-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-(2-methylanilino)purin-9-yl]propan-2-yloxy]-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid (CID 21253164) is [3-[1-[2-amino-6-(2-methylanilino)purin-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-(2-methylanilino)purin-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-(2-methylanilino)purin-9-yl]propan-2-yloxy]-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid is Cc1ccccc1Nc1nc(N)nc2c1ncn2CC(C)OC(CC(F)(F)F)(CC(F)(F)F)P(=O)(O)O.
What is the InChIKey of [3-[1-[2-amino-6-(2-methylanilino)purin-9-yl]propan-2-yloxy]-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid?
The InChIKey is VOMITNFWBBUEJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F6N6O4P/c1-11-5-3-4-6-13(11)29-15-14-16(31-17(27)30-15)32(10-28-14)7-12(2)36-18(37(33,34)35,8-19(21,22)23)9-20(24,25)26/h3-6,10,12H,7-9H2,1-2H3,(H2,33,34,35)(H3,27,29,30,31).
What are the key properties of [3-[1-[2-amino-6-(2-methylanilino)purin-9-yl]propan-2-yloxy]-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid?
[3-[1-[2-amino-6-(2-methylanilino)purin-9-yl]propan-2-yloxy]-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid has a molecular weight of 556.40 g/mol, XLogP of 4.64, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-[2-amino-6-(2-methylanilino)purin-9-yl]propan-2-yloxy]-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid is sourced from PubChem (CID 21253164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).