7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-[[(2R)-2-ethylhexyl]amino]-3-methylpurine-2,6-dione

C23H32ClN5O4 — CID 41435157

IUPAC7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-[[(2R)-2-ethylhexyl]amino]-3-methylpurine-2,6-dione
SMILESCCCC[C@@H](CC)CNc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1ccc(Cl)cc1
InChIInChI=1S/C23H32ClN5O4/c1-4-6-7-15(5-2)12-25-22-26-20-19(21(31)27-23(32)28(20)3)29(22)13-17(30)14-33-18-10-8-16(24)9-11-18/h8-11,15,17,30H,4-7,12-14H2,1-3H3,(H,25,26)(H,27,31,32)/t15-,17-/m1/s1
InChIKeyGMHHGJNYWWVDDQ-NVXWUHKLSA-N
MW477.99 g/mol
LogP3.14
Rot. Bonds12

About 7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-[[(2R)-2-ethylhexyl]amino]-3-methylpurine-2,6-dione

7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-[[(2R)-2-ethylhexyl]amino]-3-methylpurine-2,6-dione (PubChem CID 41435157) has the molecular formula C23H32ClN5O4 and a molecular weight of 477.99 g/mol. Its IUPAC name is 7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-[[(2R)-2-ethylhexyl]amino]-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-[[(2R)-2-ethylhexyl]amino]-3-methylpurine-2,6-dione
PubChem CID41435157
Molecular FormulaC23H32ClN5O4
Molecular Weight477.99 g/mol
Exact Mass477.21
IUPAC Name7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-[[(2R)-2-ethylhexyl]amino]-3-methylpurine-2,6-dione
SMILESCCCC[C@@H](CC)CNc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1ccc(Cl)cc1
InChIInChI=1S/C23H32ClN5O4/c1-4-6-7-15(5-2)12-25-22-26-20-19(21(31)27-23(32)28(20)3)29(22)13-17(30)14-33-18-10-8-16(24)9-11-18/h8-11,15,17,30H,4-7,12-14H2,1-3H3,(H,25,26)(H,27,31,32)/t15-,17-/m1/s1
InChIKeyGMHHGJNYWWVDDQ-NVXWUHKLSA-N
XLogP3.14
TPSA114.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.99
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-[[(2R)-2-ethylhexyl]amino]-3-methylpurine-2,6-dione with MolForge

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Related Compounds

7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-[[(2R)-2-hydroxypropyl]amino]-3-methylpurine-2,6-dione
CID 41435141
8-(benzylamino)-7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione
CID 1103217
7-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-(pentylamino)purine-2,6-dione
CID 41475588
7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-(2-phenylethylamino)purine-2,6-dione
CID 981036
7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-(2-methylpropylamino)purine-2,6-dione
CID 16805172
7-[2-hydroxy-3-(4-methylphenoxy)propyl]-8-(2-hydroxypropylamino)-3-methylpurine-2,6-dione
CID 3814053
7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-nonylsulfanylpurine-2,6-dione
CID 3109650
7-[(2S)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(pentylamino)purine-2,6-dione
CID 40692660
8-(benzylamino)-7-(2-hydroxy-3-phenoxypropyl)-3-methylpurine-2,6-dione
CID 3107945
7-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methyl-8-(pentylamino)purine-2,6-dione
CID 18593338
8-butan-2-ylsulfanyl-7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione
CID 3107961
8-(2-hydroxyethylamino)-7-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methylpurine-2,6-dione
CID 40537553

Frequently Asked Questions

What is the IUPAC name of 7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-[[(2R)-2-ethylhexyl]amino]-3-methylpurine-2,6-dione?
The IUPAC name of 7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-[[(2R)-2-ethylhexyl]amino]-3-methylpurine-2,6-dione (CID 41435157) is 7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-[[(2R)-2-ethylhexyl]amino]-3-methylpurine-2,6-dione.
What is the SMILES notation for 7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-[[(2R)-2-ethylhexyl]amino]-3-methylpurine-2,6-dione?
The canonical SMILES for 7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-[[(2R)-2-ethylhexyl]amino]-3-methylpurine-2,6-dione is CCCC[C@@H](CC)CNc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1ccc(Cl)cc1.
What is the InChIKey of 7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-[[(2R)-2-ethylhexyl]amino]-3-methylpurine-2,6-dione?
The InChIKey is GMHHGJNYWWVDDQ-NVXWUHKLSA-N. The full InChI is InChI=1S/C23H32ClN5O4/c1-4-6-7-15(5-2)12-25-22-26-20-19(21(31)27-23(32)28(20)3)29(22)13-17(30)14-33-18-10-8-16(24)9-11-18/h8-11,15,17,30H,4-7,12-14H2,1-3H3,(H,25,26)(H,27,31,32)/t15-,17-/m1/s1.
What are the key properties of 7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-[[(2R)-2-ethylhexyl]amino]-3-methylpurine-2,6-dione?
7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-[[(2R)-2-ethylhexyl]amino]-3-methylpurine-2,6-dione has a molecular weight of 477.99 g/mol, XLogP of 3.14, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-[[(2R)-2-ethylhexyl]amino]-3-methylpurine-2,6-dione is sourced from PubChem (CID 41435157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).