7-[(2R)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methyl-8-(2-phenylethylamino)purine-2,6-dione

C23H23Cl2N5O4 — CID 41476167

IUPAC7-[(2R)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methyl-8-(2-phenylethylamino)purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(NCCc1ccccc1)n2C[C@@H](O)COc1ccc(Cl)cc1Cl
InChIInChI=1S/C23H23Cl2N5O4/c1-29-20-19(21(32)28-23(29)33)30(22(27-20)26-10-9-14-5-3-2-4-6-14)12-16(31)13-34-18-8-7-15(24)11-17(18)25/h2-8,11,16,31H,9-10,12-13H2,1H3,(H,26,27)(H,28,32,33)/t16-/m1/s1
InChIKeyVRPDAIIMBAWPSB-MRXNPFEDSA-N
MW504.37 g/mol
LogP2.82
Rot. Bonds9

About 7-[(2R)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methyl-8-(2-phenylethylamino)purine-2,6-dione

7-[(2R)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methyl-8-(2-phenylethylamino)purine-2,6-dione (PubChem CID 41476167) has the molecular formula C23H23Cl2N5O4 and a molecular weight of 504.37 g/mol. Its IUPAC name is 7-[(2R)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methyl-8-(2-phenylethylamino)purine-2,6-dione.

Molecular Properties

Compound Name7-[(2R)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methyl-8-(2-phenylethylamino)purine-2,6-dione
PubChem CID41476167
Molecular FormulaC23H23Cl2N5O4
Molecular Weight504.37 g/mol
Exact Mass503.11
IUPAC Name7-[(2R)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methyl-8-(2-phenylethylamino)purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(NCCc1ccccc1)n2C[C@@H](O)COc1ccc(Cl)cc1Cl
InChIInChI=1S/C23H23Cl2N5O4/c1-29-20-19(21(32)28-23(29)33)30(22(27-20)26-10-9-14-5-3-2-4-6-14)12-16(31)13-34-18-8-7-15(24)11-17(18)25/h2-8,11,16,31H,9-10,12-13H2,1H3,(H,26,27)(H,28,32,33)/t16-/m1/s1
InChIKeyVRPDAIIMBAWPSB-MRXNPFEDSA-N
XLogP2.82
TPSA114.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.37
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 7-[(2R)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methyl-8-(2-phenylethylamino)purine-2,6-dione with MolForge

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Related Compounds

7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-(2-phenylethylamino)purine-2,6-dione
CID 981036
7-[(2S)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-8-[[(2R)-2-hydroxypropyl]amino]-3-methylpurine-2,6-dione
CID 99806482
8-(butylamino)-7-[3-(2-chlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione
CID 91901250
8-[2-(3,4-dimethoxyphenyl)ethylamino]-7-(2-hydroxy-3-phenoxypropyl)-3-methylpurine-2,6-dione
CID 3107967
8-(benzylamino)-7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione
CID 1103217
8-bromo-7-[(2S)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione
CID 1100300
7-[3-(2-chlorophenoxy)-2-hydroxypropyl]-8-(2-hydroxypropylamino)-3-methylpurine-2,6-dione
CID 91901258
[7-[(2R)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methyl-2,6-dioxopurin-8-yl] benzoate
CID 1103244
8-(benzylamino)-7-(2-hydroxy-3-phenoxypropyl)-3-methylpurine-2,6-dione
CID 3107945
2-[[7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-2,6-dioxopurin-8-yl]amino]ethyl-dimethylazanium
CID 7109210
7-[(2S)-2-hydroxy-3-phenoxypropyl]-8-(3-hydroxypropylamino)-3-methylpurine-2,6-dione
CID 7006885
7-[(2S)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione
CID 99806495

Frequently Asked Questions

What is the IUPAC name of 7-[(2R)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methyl-8-(2-phenylethylamino)purine-2,6-dione?
The IUPAC name of 7-[(2R)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methyl-8-(2-phenylethylamino)purine-2,6-dione (CID 41476167) is 7-[(2R)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methyl-8-(2-phenylethylamino)purine-2,6-dione.
What is the SMILES notation for 7-[(2R)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methyl-8-(2-phenylethylamino)purine-2,6-dione?
The canonical SMILES for 7-[(2R)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methyl-8-(2-phenylethylamino)purine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(NCCc1ccccc1)n2C[C@@H](O)COc1ccc(Cl)cc1Cl.
What is the InChIKey of 7-[(2R)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methyl-8-(2-phenylethylamino)purine-2,6-dione?
The InChIKey is VRPDAIIMBAWPSB-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H23Cl2N5O4/c1-29-20-19(21(32)28-23(29)33)30(22(27-20)26-10-9-14-5-3-2-4-6-14)12-16(31)13-34-18-8-7-15(24)11-17(18)25/h2-8,11,16,31H,9-10,12-13H2,1H3,(H,26,27)(H,28,32,33)/t16-/m1/s1.
What are the key properties of 7-[(2R)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methyl-8-(2-phenylethylamino)purine-2,6-dione?
7-[(2R)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methyl-8-(2-phenylethylamino)purine-2,6-dione has a molecular weight of 504.37 g/mol, XLogP of 2.82, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methyl-8-(2-phenylethylamino)purine-2,6-dione is sourced from PubChem (CID 41476167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).