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

C19H25N5O5 — CID 7025426

IUPAC7-[(2S)-2-hydroxy-3-phenoxypropyl]-8-(3-hydroxypropylamino)-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(NCCCO)n2C[C@H](O)COc2ccccc2)n(C)c1=O
InChIInChI=1S/C19H25N5O5/c1-22-16-15(17(27)23(2)19(22)28)24(18(21-16)20-9-6-10-25)11-13(26)12-29-14-7-4-3-5-8-14/h3-5,7-8,13,25-26H,6,9-12H2,1-2H3,(H,20,21)/t13-/m0/s1
InChIKeyZJDVFJIKAMYSEZ-ZDUSSCGKSA-N
MW403.44 g/mol
LogP-0.33
Rot. Bonds9

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

7-[(2S)-2-hydroxy-3-phenoxypropyl]-8-(3-hydroxypropylamino)-1,3-dimethylpurine-2,6-dione (PubChem CID 7025426) has the molecular formula C19H25N5O5 and a molecular weight of 403.44 g/mol. Its IUPAC name is 7-[(2S)-2-hydroxy-3-phenoxypropyl]-8-(3-hydroxypropylamino)-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(2S)-2-hydroxy-3-phenoxypropyl]-8-(3-hydroxypropylamino)-1,3-dimethylpurine-2,6-dione
PubChem CID7025426
Molecular FormulaC19H25N5O5
Molecular Weight403.44 g/mol
Exact Mass403.19
IUPAC Name7-[(2S)-2-hydroxy-3-phenoxypropyl]-8-(3-hydroxypropylamino)-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(NCCCO)n2C[C@H](O)COc2ccccc2)n(C)c1=O
InChIInChI=1S/C19H25N5O5/c1-22-16-15(17(27)23(2)19(22)28)24(18(21-16)20-9-6-10-25)11-13(26)12-29-14-7-4-3-5-8-14/h3-5,7-8,13,25-26H,6,9-12H2,1-2H3,(H,20,21)/t13-/m0/s1
InChIKeyZJDVFJIKAMYSEZ-ZDUSSCGKSA-N
XLogP-0.33
TPSA123.54 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 5-0.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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-phenoxypropyl]-1,3-dimethylpurine-2,6-dione
CID 40637526
7-[(2R)-2-hydroxy-3-phenoxypropyl]-8-[[(2S)-2-hydroxypropyl]amino]-1,3-dimethylpurine-2,6-dione
CID 40692720
7-(2-hydroxy-3-phenoxypropyl)-1,3-dimethyl-8-(methylamino)purine-2,6-dione
CID 3159067
7-[(2S)-2-hydroxy-3-phenoxypropyl]-8-(3-hydroxypropylamino)-3-methylpurine-2,6-dione
CID 7006885
7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(2-hydroxyethylamino)-1,3-dimethylpurine-2,6-dione
CID 41475899
8-(butan-2-ylamino)-7-(2-hydroxy-3-phenoxypropyl)-1,3-dimethylpurine-2,6-dione
CID 3159073
8-(butylamino)-7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
CID 41475936
7-[2-hydroxy-3-(4-methylphenoxy)propyl]-1,3-dimethyl-8-(pentylamino)purine-2,6-dione
CID 4264621
8-(hexylamino)-7-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
CID 40589118
7-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]-8-(3-methoxypropylamino)-1,3-dimethylpurine-2,6-dione
CID 42476665
8-(butylamino)-7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
CID 40503441
7-[(2S)-3-(2-chlorophenoxy)-2-hydroxypropyl]-8-(2-hydroxyethylamino)-1,3-dimethylpurine-2,6-dione
CID 30842633

Frequently Asked Questions

What is the IUPAC name of 7-[(2S)-2-hydroxy-3-phenoxypropyl]-8-(3-hydroxypropylamino)-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[(2S)-2-hydroxy-3-phenoxypropyl]-8-(3-hydroxypropylamino)-1,3-dimethylpurine-2,6-dione (CID 7025426) is 7-[(2S)-2-hydroxy-3-phenoxypropyl]-8-(3-hydroxypropylamino)-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[(2S)-2-hydroxy-3-phenoxypropyl]-8-(3-hydroxypropylamino)-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[(2S)-2-hydroxy-3-phenoxypropyl]-8-(3-hydroxypropylamino)-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(NCCCO)n2C[C@H](O)COc2ccccc2)n(C)c1=O.
What is the InChIKey of 7-[(2S)-2-hydroxy-3-phenoxypropyl]-8-(3-hydroxypropylamino)-1,3-dimethylpurine-2,6-dione?
The InChIKey is ZJDVFJIKAMYSEZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H25N5O5/c1-22-16-15(17(27)23(2)19(22)28)24(18(21-16)20-9-6-10-25)11-13(26)12-29-14-7-4-3-5-8-14/h3-5,7-8,13,25-26H,6,9-12H2,1-2H3,(H,20,21)/t13-/m0/s1.
What are the key properties of 7-[(2S)-2-hydroxy-3-phenoxypropyl]-8-(3-hydroxypropylamino)-1,3-dimethylpurine-2,6-dione?
7-[(2S)-2-hydroxy-3-phenoxypropyl]-8-(3-hydroxypropylamino)-1,3-dimethylpurine-2,6-dione has a molecular weight of 403.44 g/mol, XLogP of -0.33, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S)-2-hydroxy-3-phenoxypropyl]-8-(3-hydroxypropylamino)-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 7025426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).