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

C23H24ClN5O4 — CID 981036

IUPAC7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-(2-phenylethylamino)purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(NCCc1ccccc1)n2C[C@H](O)COc1ccc(Cl)cc1
InChIInChI=1S/C23H24ClN5O4/c1-28-20-19(21(31)27-23(28)32)29(13-17(30)14-33-18-9-7-16(24)8-10-18)22(26-20)25-12-11-15-5-3-2-4-6-15/h2-10,17,30H,11-14H2,1H3,(H,25,26)(H,27,31,32)/t17-/m0/s1
InChIKeyCEOYZMDVSMMOQW-KRWDZBQOSA-N
MW469.93 g/mol
LogP2.17
Rot. Bonds9

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

7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-(2-phenylethylamino)purine-2,6-dione (PubChem CID 981036) has the molecular formula C23H24ClN5O4 and a molecular weight of 469.93 g/mol. Its IUPAC name is 7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-(2-phenylethylamino)purine-2,6-dione.

Molecular Properties

Compound Name7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-(2-phenylethylamino)purine-2,6-dione
PubChem CID981036
Molecular FormulaC23H24ClN5O4
Molecular Weight469.93 g/mol
Exact Mass469.15
IUPAC Name7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-(2-phenylethylamino)purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(NCCc1ccccc1)n2C[C@H](O)COc1ccc(Cl)cc1
InChIInChI=1S/C23H24ClN5O4/c1-28-20-19(21(31)27-23(28)32)29(13-17(30)14-33-18-9-7-16(24)8-10-18)22(26-20)25-12-11-15-5-3-2-4-6-15/h2-10,17,30H,11-14H2,1H3,(H,25,26)(H,27,31,32)/t17-/m0/s1
InChIKeyCEOYZMDVSMMOQW-KRWDZBQOSA-N
XLogP2.17
TPSA114.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.93
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Related Compounds

8-(benzylamino)-7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione
CID 1103217
7-[(2R)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methyl-8-(2-phenylethylamino)purine-2,6-dione
CID 41476167
8-(benzylamino)-7-(2-hydroxy-3-phenoxypropyl)-3-methylpurine-2,6-dione
CID 3107945
7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-[[(2R)-2-hydroxypropyl]amino]-3-methylpurine-2,6-dione
CID 41435141
8-[2-(3,4-dimethoxyphenyl)ethylamino]-7-(2-hydroxy-3-phenoxypropyl)-3-methylpurine-2,6-dione
CID 3107967
7-[(2S)-2-hydroxy-3-phenoxypropyl]-8-(3-hydroxypropylamino)-3-methylpurine-2,6-dione
CID 7006885
8-benzylsulfanyl-7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione
CID 3799192
8-[2-(diethylamino)ethylamino]-7-[(2S)-2-hydroxy-3-phenoxypropyl]-3-methylpurine-2,6-dione
CID 1130693
8-(2-hydroxyethylamino)-7-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methylpurine-2,6-dione
CID 40537553
7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-[[(2R)-2-ethylhexyl]amino]-3-methylpurine-2,6-dione
CID 41435157
7-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-(pentylamino)purine-2,6-dione
CID 41475588
7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-8-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione;hydrochloride
CID 171151048

Frequently Asked Questions

What is the IUPAC name of 7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-(2-phenylethylamino)purine-2,6-dione?
The IUPAC name of 7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-(2-phenylethylamino)purine-2,6-dione (CID 981036) is 7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-(2-phenylethylamino)purine-2,6-dione.
What is the SMILES notation for 7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-(2-phenylethylamino)purine-2,6-dione?
The canonical SMILES for 7-[(2S)-3-(4-chlorophenoxy)-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)cc1.
What is the InChIKey of 7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-(2-phenylethylamino)purine-2,6-dione?
The InChIKey is CEOYZMDVSMMOQW-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H24ClN5O4/c1-28-20-19(21(31)27-23(28)32)29(13-17(30)14-33-18-9-7-16(24)8-10-18)22(26-20)25-12-11-15-5-3-2-4-6-15/h2-10,17,30H,11-14H2,1H3,(H,25,26)(H,27,31,32)/t17-/m0/s1.
What are the key properties of 7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-(2-phenylethylamino)purine-2,6-dione?
7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-(2-phenylethylamino)purine-2,6-dione has a molecular weight of 469.93 g/mol, XLogP of 2.17, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-(2-phenylethylamino)purine-2,6-dione is sourced from PubChem (CID 981036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).