9-[2-[bis(2,2,2-trifluoroethyl)phosphorylmethoxy]propyl]-6-(2-methylsulfanylphenyl)sulfanylpurin-2-amine

C20H22F6N5O2PS2 — CID 141250483

IUPAC9-[2-[bis(2,2,2-trifluoroethyl)phosphorylmethoxy]propyl]-6-(2-methylsulfanylphenyl)sulfanylpurin-2-amine
SMILESCSc1ccccc1Sc1nc(N)nc2c1ncn2CC(C)OCP(=O)(CC(F)(F)F)CC(F)(F)F
InChIInChI=1S/C20H22F6N5O2PS2/c1-12(33-11-34(32,8-19(21,22)23)9-20(24,25)26)7-31-10-28-15-16(31)29-18(27)30-17(15)36-14-6-4-3-5-13(14)35-2/h3-6,10,12H,7-9,11H2,1-2H3,(H2,27,29,30)
InChIKeyGTZNJXGTBUKQPY-UHFFFAOYSA-N
MW573.53 g/mol
LogP6.13
Rot. Bonds10

About 9-[2-[bis(2,2,2-trifluoroethyl)phosphorylmethoxy]propyl]-6-(2-methylsulfanylphenyl)sulfanylpurin-2-amine

9-[2-[bis(2,2,2-trifluoroethyl)phosphorylmethoxy]propyl]-6-(2-methylsulfanylphenyl)sulfanylpurin-2-amine (PubChem CID 141250483) has the molecular formula C20H22F6N5O2PS2 and a molecular weight of 573.53 g/mol. Its IUPAC name is 9-[2-[bis(2,2,2-trifluoroethyl)phosphorylmethoxy]propyl]-6-(2-methylsulfanylphenyl)sulfanylpurin-2-amine.

Molecular Properties

Compound Name9-[2-[bis(2,2,2-trifluoroethyl)phosphorylmethoxy]propyl]-6-(2-methylsulfanylphenyl)sulfanylpurin-2-amine
PubChem CID141250483
Molecular FormulaC20H22F6N5O2PS2
Molecular Weight573.53 g/mol
Exact Mass573.09
IUPAC Name9-[2-[bis(2,2,2-trifluoroethyl)phosphorylmethoxy]propyl]-6-(2-methylsulfanylphenyl)sulfanylpurin-2-amine
SMILESCSc1ccccc1Sc1nc(N)nc2c1ncn2CC(C)OCP(=O)(CC(F)(F)F)CC(F)(F)F
InChIInChI=1S/C20H22F6N5O2PS2/c1-12(33-11-34(32,8-19(21,22)23)9-20(24,25)26)7-31-10-28-15-16(31)29-18(27)30-17(15)36-14-6-4-3-5-13(14)35-2/h3-6,10,12H,7-9,11H2,1-2H3,(H2,27,29,30)
InChIKeyGTZNJXGTBUKQPY-UHFFFAOYSA-N
XLogP6.13
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.53
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-[2-amino-6-(2-methoxyphenyl)sulfanylpurin-9-yl]propan-2-yloxymethyl-(2,2,2-trifluoroethyl)phosphinic acid
CID 24885154
[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
[1-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]propan-2-yloxymethyl-(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate
CID 53246344
[[1-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]propan-2-yloxymethyl-[formyloxy(propan-2-yloxy)methoxy]phosphoryl]oxy-propan-2-yloxymethyl] formate
CID 89286961
6-chloro-9-[(2R)-2-(diethoxyphosphorylmethoxy)propyl]purin-2-amine
CID 118462107
[(2R)-1-[2-amino-6-(2-methylpropylamino)purin-9-yl]propan-2-yl]oxymethylphosphonic acid
CID 10948316
2-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]ethoxymethyl-(2,2,2-trifluoroethyl)phosphinic acid
CID 24886969
[1-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]propan-2-yloxymethyl-(butanoyloxymethylperoxy)phosphoryl]peroxymethyl butanoate
CID 89048794
2-[2-amino-6-(3-hydroxyphenyl)sulfanylpurin-9-yl]ethoxymethyl-(2,2,2-trifluoroethyl)phosphinic acid
CID 24887687
[3-[1-(2-amino-6-chloropurin-9-yl)propan-2-yloxy]-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid
CID 18936549
[[1-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]propan-2-yloxymethyl-[cyclopentyl(formyloxy)methoxy]phosphoryl]oxy-cyclopentylmethyl] formate
CID 89287131
[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

Frequently Asked Questions

What is the IUPAC name of 9-[2-[bis(2,2,2-trifluoroethyl)phosphorylmethoxy]propyl]-6-(2-methylsulfanylphenyl)sulfanylpurin-2-amine?
The IUPAC name of 9-[2-[bis(2,2,2-trifluoroethyl)phosphorylmethoxy]propyl]-6-(2-methylsulfanylphenyl)sulfanylpurin-2-amine (CID 141250483) is 9-[2-[bis(2,2,2-trifluoroethyl)phosphorylmethoxy]propyl]-6-(2-methylsulfanylphenyl)sulfanylpurin-2-amine.
What is the SMILES notation for 9-[2-[bis(2,2,2-trifluoroethyl)phosphorylmethoxy]propyl]-6-(2-methylsulfanylphenyl)sulfanylpurin-2-amine?
The canonical SMILES for 9-[2-[bis(2,2,2-trifluoroethyl)phosphorylmethoxy]propyl]-6-(2-methylsulfanylphenyl)sulfanylpurin-2-amine is CSc1ccccc1Sc1nc(N)nc2c1ncn2CC(C)OCP(=O)(CC(F)(F)F)CC(F)(F)F.
What is the InChIKey of 9-[2-[bis(2,2,2-trifluoroethyl)phosphorylmethoxy]propyl]-6-(2-methylsulfanylphenyl)sulfanylpurin-2-amine?
The InChIKey is GTZNJXGTBUKQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F6N5O2PS2/c1-12(33-11-34(32,8-19(21,22)23)9-20(24,25)26)7-31-10-28-15-16(31)29-18(27)30-17(15)36-14-6-4-3-5-13(14)35-2/h3-6,10,12H,7-9,11H2,1-2H3,(H2,27,29,30).
What are the key properties of 9-[2-[bis(2,2,2-trifluoroethyl)phosphorylmethoxy]propyl]-6-(2-methylsulfanylphenyl)sulfanylpurin-2-amine?
9-[2-[bis(2,2,2-trifluoroethyl)phosphorylmethoxy]propyl]-6-(2-methylsulfanylphenyl)sulfanylpurin-2-amine has a molecular weight of 573.53 g/mol, XLogP of 6.13, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-[bis(2,2,2-trifluoroethyl)phosphorylmethoxy]propyl]-6-(2-methylsulfanylphenyl)sulfanylpurin-2-amine is sourced from PubChem (CID 141250483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).