7-[(4-chlorophenyl)methyl]-1-[(2R)-3-hydroxy-2-methoxypropyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione

C24H22ClF3N4O6 — CID 130445617

IUPAC7-[(4-chlorophenyl)methyl]-1-[(2R)-3-hydroxy-2-methoxypropyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
SMILESCO[C@@H](CO)Cn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O
InChIInChI=1S/C24H22ClF3N4O6/c1-30-20-19(21(34)32(23(30)35)12-18(13-33)36-2)31(11-14-6-8-15(25)9-7-14)22(29-20)37-16-4-3-5-17(10-16)38-24(26,27)28/h3-10,18,33H,11-13H2,1-2H3/t18-/m1/s1
InChIKeyHKZYVGRBPOSLPO-GOSISDBHSA-N
MW554.91 g/mol
LogP3.30
Rot. Bonds9

About 7-[(4-chlorophenyl)methyl]-1-[(2R)-3-hydroxy-2-methoxypropyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione

7-[(4-chlorophenyl)methyl]-1-[(2R)-3-hydroxy-2-methoxypropyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione (PubChem CID 130445617) has the molecular formula C24H22ClF3N4O6 and a molecular weight of 554.91 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-1-[(2R)-3-hydroxy-2-methoxypropyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-1-[(2R)-3-hydroxy-2-methoxypropyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
PubChem CID130445617
Molecular FormulaC24H22ClF3N4O6
Molecular Weight554.91 g/mol
Exact Mass554.12
IUPAC Name7-[(4-chlorophenyl)methyl]-1-[(2R)-3-hydroxy-2-methoxypropyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
SMILESCO[C@@H](CO)Cn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O
InChIInChI=1S/C24H22ClF3N4O6/c1-30-20-19(21(34)32(23(30)35)12-18(13-33)36-2)31(11-14-6-8-15(25)9-7-14)22(29-20)37-16-4-3-5-17(10-16)38-24(26,27)28/h3-10,18,33H,11-13H2,1-2H3/t18-/m1/s1
InChIKeyHKZYVGRBPOSLPO-GOSISDBHSA-N
XLogP3.30
TPSA109.74 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.91
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-1-[(2R)-3-hydroxy-2-methoxypropyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-1-[(2R)-3-hydroxy-2-methoxypropyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione (CID 130445617) is 7-[(4-chlorophenyl)methyl]-1-[(2R)-3-hydroxy-2-methoxypropyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-1-[(2R)-3-hydroxy-2-methoxypropyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-1-[(2R)-3-hydroxy-2-methoxypropyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione is CO[C@@H](CO)Cn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-1-[(2R)-3-hydroxy-2-methoxypropyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The InChIKey is HKZYVGRBPOSLPO-GOSISDBHSA-N. The full InChI is InChI=1S/C24H22ClF3N4O6/c1-30-20-19(21(34)32(23(30)35)12-18(13-33)36-2)31(11-14-6-8-15(25)9-7-14)22(29-20)37-16-4-3-5-17(10-16)38-24(26,27)28/h3-10,18,33H,11-13H2,1-2H3/t18-/m1/s1.
What are the key properties of 7-[(4-chlorophenyl)methyl]-1-[(2R)-3-hydroxy-2-methoxypropyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
7-[(4-chlorophenyl)methyl]-1-[(2R)-3-hydroxy-2-methoxypropyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione has a molecular weight of 554.91 g/mol, XLogP of 3.30, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-1-[(2R)-3-hydroxy-2-methoxypropyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione is sourced from PubChem (CID 130445617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).