7-[2-hydroxy-3-(4-methylphenoxy)propyl]-1,3-dimethyl-8-(pentylamino)purine-2,6-dione

C22H31N5O4 — CID 4264621

IUPAC7-[2-hydroxy-3-(4-methylphenoxy)propyl]-1,3-dimethyl-8-(pentylamino)purine-2,6-dione
SMILESCCCCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1CC(O)COc1ccc(C)cc1
InChIInChI=1S/C22H31N5O4/c1-5-6-7-12-23-21-24-19-18(20(29)26(4)22(30)25(19)3)27(21)13-16(28)14-31-17-10-8-15(2)9-11-17/h8-11,16,28H,5-7,12-14H2,1-4H3,(H,23,24)
InChIKeyBKZKEQMFCSOMBO-UHFFFAOYSA-N
MW429.52 g/mol
LogP1.78
Rot. Bonds10

About 7-[2-hydroxy-3-(4-methylphenoxy)propyl]-1,3-dimethyl-8-(pentylamino)purine-2,6-dione

7-[2-hydroxy-3-(4-methylphenoxy)propyl]-1,3-dimethyl-8-(pentylamino)purine-2,6-dione (PubChem CID 4264621) has the molecular formula C22H31N5O4 and a molecular weight of 429.52 g/mol. Its IUPAC name is 7-[2-hydroxy-3-(4-methylphenoxy)propyl]-1,3-dimethyl-8-(pentylamino)purine-2,6-dione.

Molecular Properties

Compound Name7-[2-hydroxy-3-(4-methylphenoxy)propyl]-1,3-dimethyl-8-(pentylamino)purine-2,6-dione
PubChem CID4264621
Molecular FormulaC22H31N5O4
Molecular Weight429.52 g/mol
Exact Mass429.24
IUPAC Name7-[2-hydroxy-3-(4-methylphenoxy)propyl]-1,3-dimethyl-8-(pentylamino)purine-2,6-dione
SMILESCCCCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1CC(O)COc1ccc(C)cc1
InChIInChI=1S/C22H31N5O4/c1-5-6-7-12-23-21-24-19-18(20(29)26(4)22(30)25(19)3)27(21)13-16(28)14-31-17-10-8-15(2)9-11-17/h8-11,16,28H,5-7,12-14H2,1-4H3,(H,23,24)
InChIKeyBKZKEQMFCSOMBO-UHFFFAOYSA-N
XLogP1.78
TPSA103.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

8-(hexylamino)-7-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
CID 40589118
8-(hexylamino)-7-[(2S)-2-hydroxy-3-phenoxypropyl]-1,3-dimethylpurine-2,6-dione
CID 40637526
7-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]-8-(3-methoxypropylamino)-1,3-dimethylpurine-2,6-dione
CID 42476665
8-(butylamino)-7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
CID 41475936
8-(butylamino)-7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
CID 40503441
7-[(2S)-2-hydroxy-3-phenoxypropyl]-8-(3-hydroxypropylamino)-1,3-dimethylpurine-2,6-dione
CID 7025426
7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(2-hydroxyethylamino)-1,3-dimethylpurine-2,6-dione
CID 41475899
7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-8-(3-imidazol-1-ylpropylamino)-1,3-dimethylpurine-2,6-dione
CID 40615100
7-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-(pentylamino)purine-2,6-dione
CID 41475588
8-[2-(diethylamino)ethylamino]-7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
CID 16805112
8-[2-(dimethylamino)ethylamino]-7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
CID 16805186
8-(2-aminoethylamino)-7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
CID 40537562

Frequently Asked Questions

What is the IUPAC name of 7-[2-hydroxy-3-(4-methylphenoxy)propyl]-1,3-dimethyl-8-(pentylamino)purine-2,6-dione?
The IUPAC name of 7-[2-hydroxy-3-(4-methylphenoxy)propyl]-1,3-dimethyl-8-(pentylamino)purine-2,6-dione (CID 4264621) is 7-[2-hydroxy-3-(4-methylphenoxy)propyl]-1,3-dimethyl-8-(pentylamino)purine-2,6-dione.
What is the SMILES notation for 7-[2-hydroxy-3-(4-methylphenoxy)propyl]-1,3-dimethyl-8-(pentylamino)purine-2,6-dione?
The canonical SMILES for 7-[2-hydroxy-3-(4-methylphenoxy)propyl]-1,3-dimethyl-8-(pentylamino)purine-2,6-dione is CCCCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1CC(O)COc1ccc(C)cc1.
What is the InChIKey of 7-[2-hydroxy-3-(4-methylphenoxy)propyl]-1,3-dimethyl-8-(pentylamino)purine-2,6-dione?
The InChIKey is BKZKEQMFCSOMBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O4/c1-5-6-7-12-23-21-24-19-18(20(29)26(4)22(30)25(19)3)27(21)13-16(28)14-31-17-10-8-15(2)9-11-17/h8-11,16,28H,5-7,12-14H2,1-4H3,(H,23,24).
What are the key properties of 7-[2-hydroxy-3-(4-methylphenoxy)propyl]-1,3-dimethyl-8-(pentylamino)purine-2,6-dione?
7-[2-hydroxy-3-(4-methylphenoxy)propyl]-1,3-dimethyl-8-(pentylamino)purine-2,6-dione has a molecular weight of 429.52 g/mol, XLogP of 1.78, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-hydroxy-3-(4-methylphenoxy)propyl]-1,3-dimethyl-8-(pentylamino)purine-2,6-dione is sourced from PubChem (CID 4264621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).