7-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-8-(3-morpholin-4-ium-4-ylpropylamino)purine-2,6-dione

C23H33N6O5+ — CID 7010770

IUPAC7-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-8-(3-morpholin-4-ium-4-ylpropylamino)purine-2,6-dione
SMILESCc1ccc(OC[C@@H](O)Cn2c(NCCC[NH+]3CCOCC3)nc3c2c(=O)[nH]c(=O)n3C)cc1
InChIInChI=1S/C23H32N6O5/c1-16-4-6-18(7-5-16)34-15-17(30)14-29-19-20(27(2)23(32)26-21(19)31)25-22(29)24-8-3-9-28-10-12-33-13-11-28/h4-7,17,30H,3,8-15H2,1-2H3,(H,24,25)(H,26,31,32)/p+1/t17-/m0/s1
InChIKeyDIWIFZYVEWODCR-KRWDZBQOSA-O
MW473.55 g/mol
LogP-1.11
Rot. Bonds10

About 7-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-8-(3-morpholin-4-ium-4-ylpropylamino)purine-2,6-dione

7-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-8-(3-morpholin-4-ium-4-ylpropylamino)purine-2,6-dione (PubChem CID 7010770) has the molecular formula C23H33N6O5+ and a molecular weight of 473.55 g/mol. Its IUPAC name is 7-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-8-(3-morpholin-4-ium-4-ylpropylamino)purine-2,6-dione.

Molecular Properties

Compound Name7-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-8-(3-morpholin-4-ium-4-ylpropylamino)purine-2,6-dione
PubChem CID7010770
Molecular FormulaC23H33N6O5+
Molecular Weight473.55 g/mol
Exact Mass473.25
IUPAC Name7-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-8-(3-morpholin-4-ium-4-ylpropylamino)purine-2,6-dione
SMILESCc1ccc(OC[C@@H](O)Cn2c(NCCC[NH+]3CCOCC3)nc3c2c(=O)[nH]c(=O)n3C)cc1
InChIInChI=1S/C23H32N6O5/c1-16-4-6-18(7-5-16)34-15-17(30)14-29-19-20(27(2)23(32)26-21(19)31)25-22(29)24-8-3-9-28-10-12-33-13-11-28/h4-7,17,30H,3,8-15H2,1-2H3,(H,24,25)(H,26,31,32)/p+1/t17-/m0/s1
InChIKeyDIWIFZYVEWODCR-KRWDZBQOSA-O
XLogP-1.11
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 5-1.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 7-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-8-(3-morpholin-4-ium-4-ylpropylamino)purine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-8-(3-morpholin-4-ylpropylamino)purine-2,6-dione
CID 7010771
8-(2-hydroxyethylamino)-7-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methylpurine-2,6-dione
CID 40537553
7-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-8-(3-propan-2-yloxypropylamino)purine-2,6-dione
CID 41003590
7-[2-hydroxy-3-(4-methylphenoxy)propyl]-8-(2-hydroxypropylamino)-3-methylpurine-2,6-dione
CID 3814053
7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-(3-morpholin-4-ylpropylamino)purine-2,6-dione
CID 28990132
7-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-(pentylamino)purine-2,6-dione
CID 41475588
7-[(2S)-2-hydroxy-3-phenoxypropyl]-8-(3-hydroxypropylamino)-3-methylpurine-2,6-dione
CID 7006885
7-[(2S)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(pentylamino)purine-2,6-dione
CID 40692660
7-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methyl-8-(pentylamino)purine-2,6-dione
CID 18593338
7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-(2-methylpropylamino)purine-2,6-dione
CID 16805172
8-(benzylamino)-7-(2-hydroxy-3-phenoxypropyl)-3-methylpurine-2,6-dione
CID 3107945
7-[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(2-methylpropylamino)purine-2,6-dione
CID 40692650

Frequently Asked Questions

What is the IUPAC name of 7-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-8-(3-morpholin-4-ium-4-ylpropylamino)purine-2,6-dione?
The IUPAC name of 7-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-8-(3-morpholin-4-ium-4-ylpropylamino)purine-2,6-dione (CID 7010770) is 7-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-8-(3-morpholin-4-ium-4-ylpropylamino)purine-2,6-dione.
What is the SMILES notation for 7-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-8-(3-morpholin-4-ium-4-ylpropylamino)purine-2,6-dione?
The canonical SMILES for 7-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-8-(3-morpholin-4-ium-4-ylpropylamino)purine-2,6-dione is Cc1ccc(OC[C@@H](O)Cn2c(NCCC[NH+]3CCOCC3)nc3c2c(=O)[nH]c(=O)n3C)cc1.
What is the InChIKey of 7-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-8-(3-morpholin-4-ium-4-ylpropylamino)purine-2,6-dione?
The InChIKey is DIWIFZYVEWODCR-KRWDZBQOSA-O. The full InChI is InChI=1S/C23H32N6O5/c1-16-4-6-18(7-5-16)34-15-17(30)14-29-19-20(27(2)23(32)26-21(19)31)25-22(29)24-8-3-9-28-10-12-33-13-11-28/h4-7,17,30H,3,8-15H2,1-2H3,(H,24,25)(H,26,31,32)/p+1/t17-/m0/s1.
What are the key properties of 7-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-8-(3-morpholin-4-ium-4-ylpropylamino)purine-2,6-dione?
7-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-8-(3-morpholin-4-ium-4-ylpropylamino)purine-2,6-dione has a molecular weight of 473.55 g/mol, XLogP of -1.11, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-8-(3-morpholin-4-ium-4-ylpropylamino)purine-2,6-dione is sourced from PubChem (CID 7010770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).