8-(hexylamino)-7-[(2S)-2-hydroxy-3-phenoxypropyl]-1,3-dimethylpurine-2,6-dione

C22H31N5O4 — CID 40637526

IUPAC8-(hexylamino)-7-[(2S)-2-hydroxy-3-phenoxypropyl]-1,3-dimethylpurine-2,6-dione
SMILESCCCCCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@H](O)COc1ccccc1
InChIInChI=1S/C22H31N5O4/c1-4-5-6-10-13-23-21-24-19-18(20(29)26(3)22(30)25(19)2)27(21)14-16(28)15-31-17-11-8-7-9-12-17/h7-9,11-12,16,28H,4-6,10,13-15H2,1-3H3,(H,23,24)/t16-/m0/s1
InChIKeyINAZQBTWIKHSNN-INIZCTEOSA-N
MW429.52 g/mol
LogP1.87
Rot. Bonds11

About 8-(hexylamino)-7-[(2S)-2-hydroxy-3-phenoxypropyl]-1,3-dimethylpurine-2,6-dione

8-(hexylamino)-7-[(2S)-2-hydroxy-3-phenoxypropyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 40637526) has the molecular formula C22H31N5O4 and a molecular weight of 429.52 g/mol. Its IUPAC name is 8-(hexylamino)-7-[(2S)-2-hydroxy-3-phenoxypropyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-(hexylamino)-7-[(2S)-2-hydroxy-3-phenoxypropyl]-1,3-dimethylpurine-2,6-dione
PubChem CID40637526
Molecular FormulaC22H31N5O4
Molecular Weight429.52 g/mol
Exact Mass429.24
IUPAC Name8-(hexylamino)-7-[(2S)-2-hydroxy-3-phenoxypropyl]-1,3-dimethylpurine-2,6-dione
SMILESCCCCCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@H](O)COc1ccccc1
InChIInChI=1S/C22H31N5O4/c1-4-5-6-10-13-23-21-24-19-18(20(29)26(3)22(30)25(19)2)27(21)14-16(28)15-31-17-11-8-7-9-12-17/h7-9,11-12,16,28H,4-6,10,13-15H2,1-3H3,(H,23,24)/t16-/m0/s1
InChIKeyINAZQBTWIKHSNN-INIZCTEOSA-N
XLogP1.87
TPSA103.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 51.87
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
7-[2-hydroxy-3-(4-methylphenoxy)propyl]-1,3-dimethyl-8-(pentylamino)purine-2,6-dione
CID 4264621
7-[(2S)-2-hydroxy-3-phenoxypropyl]-8-(3-hydroxypropylamino)-1,3-dimethylpurine-2,6-dione
CID 7025426
8-(butylamino)-7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
CID 41475936
7-[(2R)-2-hydroxy-3-phenoxypropyl]-8-[[(2S)-2-hydroxypropyl]amino]-1,3-dimethylpurine-2,6-dione
CID 40692720
8-(butylamino)-7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
CID 40503441
7-(2-hydroxy-3-phenoxypropyl)-1,3-dimethyl-8-(methylamino)purine-2,6-dione
CID 3159067
8-(butan-2-ylamino)-7-(2-hydroxy-3-phenoxypropyl)-1,3-dimethylpurine-2,6-dione
CID 3159073
7-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]-8-(3-methoxypropylamino)-1,3-dimethylpurine-2,6-dione
CID 42476665
7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(2-hydroxyethylamino)-1,3-dimethylpurine-2,6-dione
CID 41475899
8-(2-aminoethylamino)-7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
CID 40537562
8-(diethylamino)-7-(2-hydroxy-3-phenoxypropyl)-1,3-dimethylpurine-2,6-dione
CID 3159070

Frequently Asked Questions

What is the IUPAC name of 8-(hexylamino)-7-[(2S)-2-hydroxy-3-phenoxypropyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-(hexylamino)-7-[(2S)-2-hydroxy-3-phenoxypropyl]-1,3-dimethylpurine-2,6-dione (CID 40637526) is 8-(hexylamino)-7-[(2S)-2-hydroxy-3-phenoxypropyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-(hexylamino)-7-[(2S)-2-hydroxy-3-phenoxypropyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-(hexylamino)-7-[(2S)-2-hydroxy-3-phenoxypropyl]-1,3-dimethylpurine-2,6-dione is CCCCCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@H](O)COc1ccccc1.
What is the InChIKey of 8-(hexylamino)-7-[(2S)-2-hydroxy-3-phenoxypropyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is INAZQBTWIKHSNN-INIZCTEOSA-N. The full InChI is InChI=1S/C22H31N5O4/c1-4-5-6-10-13-23-21-24-19-18(20(29)26(3)22(30)25(19)2)27(21)14-16(28)15-31-17-11-8-7-9-12-17/h7-9,11-12,16,28H,4-6,10,13-15H2,1-3H3,(H,23,24)/t16-/m0/s1.
What are the key properties of 8-(hexylamino)-7-[(2S)-2-hydroxy-3-phenoxypropyl]-1,3-dimethylpurine-2,6-dione?
8-(hexylamino)-7-[(2S)-2-hydroxy-3-phenoxypropyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 429.52 g/mol, XLogP of 1.87, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(hexylamino)-7-[(2S)-2-hydroxy-3-phenoxypropyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 40637526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).