7-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-8-(3-propan-2-yloxypropylamino)purine-2,6-dione

C22H31N5O5 — CID 41003590

IUPAC7-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-8-(3-propan-2-yloxypropylamino)purine-2,6-dione
SMILESCc1ccc(OC[C@H](O)Cn2c(NCCCOC(C)C)nc3c2c(=O)[nH]c(=O)n3C)cc1
InChIInChI=1S/C22H31N5O5/c1-14(2)31-11-5-10-23-21-24-19-18(20(29)25-22(30)26(19)4)27(21)12-16(28)13-32-17-8-6-15(3)7-9-17/h6-9,14,16,28H,5,10-13H2,1-4H3,(H,23,24)(H,25,29,30)/t16-/m1/s1
InChIKeyOFNSFPGSPOSNCI-MRXNPFEDSA-N
MW445.52 g/mol
LogP1.40
Rot. Bonds11

About 7-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-8-(3-propan-2-yloxypropylamino)purine-2,6-dione

7-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-8-(3-propan-2-yloxypropylamino)purine-2,6-dione (PubChem CID 41003590) has the molecular formula C22H31N5O5 and a molecular weight of 445.52 g/mol. Its IUPAC name is 7-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-8-(3-propan-2-yloxypropylamino)purine-2,6-dione.

Molecular Properties

Compound Name7-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-8-(3-propan-2-yloxypropylamino)purine-2,6-dione
PubChem CID41003590
Molecular FormulaC22H31N5O5
Molecular Weight445.52 g/mol
Exact Mass445.23
IUPAC Name7-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-8-(3-propan-2-yloxypropylamino)purine-2,6-dione
SMILESCc1ccc(OC[C@H](O)Cn2c(NCCCOC(C)C)nc3c2c(=O)[nH]c(=O)n3C)cc1
InChIInChI=1S/C22H31N5O5/c1-14(2)31-11-5-10-23-21-24-19-18(20(29)25-22(30)26(19)4)27(21)12-16(28)13-32-17-8-6-15(3)7-9-17/h6-9,14,16,28H,5,10-13H2,1-4H3,(H,23,24)(H,25,29,30)/t16-/m1/s1
InChIKeyOFNSFPGSPOSNCI-MRXNPFEDSA-N
XLogP1.40
TPSA123.40 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 7-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-8-(3-propan-2-yloxypropylamino)purine-2,6-dione with MolForge

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Related Compounds

8-(2-hydroxyethylamino)-7-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methylpurine-2,6-dione
CID 40537553
7-[2-hydroxy-3-(4-methylphenoxy)propyl]-8-(2-hydroxypropylamino)-3-methylpurine-2,6-dione
CID 3814053
7-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-8-(3-morpholin-4-ylpropylamino)purine-2,6-dione
CID 7010771
7-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-(pentylamino)purine-2,6-dione
CID 41475588
7-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-8-(3-morpholin-4-ium-4-ylpropylamino)purine-2,6-dione
CID 7010770
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-methoxyphenoxy)propyl]-3-methyl-8-(2-methylpropylamino)purine-2,6-dione
CID 16805172
7-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]-8-(3-methoxypropylamino)-1,3-dimethylpurine-2,6-dione
CID 42476665
7-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methyl-8-(pentylamino)purine-2,6-dione
CID 18593338
7-[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(2-methylpropylamino)purine-2,6-dione
CID 40692650
7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-[[(2R)-2-hydroxypropyl]amino]-3-methylpurine-2,6-dione
CID 41435141

Frequently Asked Questions

What is the IUPAC name of 7-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-8-(3-propan-2-yloxypropylamino)purine-2,6-dione?
The IUPAC name of 7-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-8-(3-propan-2-yloxypropylamino)purine-2,6-dione (CID 41003590) is 7-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-8-(3-propan-2-yloxypropylamino)purine-2,6-dione.
What is the SMILES notation for 7-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-8-(3-propan-2-yloxypropylamino)purine-2,6-dione?
The canonical SMILES for 7-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-8-(3-propan-2-yloxypropylamino)purine-2,6-dione is Cc1ccc(OC[C@H](O)Cn2c(NCCCOC(C)C)nc3c2c(=O)[nH]c(=O)n3C)cc1.
What is the InChIKey of 7-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-8-(3-propan-2-yloxypropylamino)purine-2,6-dione?
The InChIKey is OFNSFPGSPOSNCI-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H31N5O5/c1-14(2)31-11-5-10-23-21-24-19-18(20(29)25-22(30)26(19)4)27(21)12-16(28)13-32-17-8-6-15(3)7-9-17/h6-9,14,16,28H,5,10-13H2,1-4H3,(H,23,24)(H,25,29,30)/t16-/m1/s1.
What are the key properties of 7-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-8-(3-propan-2-yloxypropylamino)purine-2,6-dione?
7-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-8-(3-propan-2-yloxypropylamino)purine-2,6-dione has a molecular weight of 445.52 g/mol, XLogP of 1.40, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-8-(3-propan-2-yloxypropylamino)purine-2,6-dione is sourced from PubChem (CID 41003590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).