7-[(2R)-2-hydroxy-3-phenoxypropyl]-8-(3-imidazol-1-ylpropylamino)-3-methylpurine-2,6-dione

C21H25N7O4 — CID 40528863

IUPAC7-[(2R)-2-hydroxy-3-phenoxypropyl]-8-(3-imidazol-1-ylpropylamino)-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(NCCCn1ccnc1)n2C[C@@H](O)COc1ccccc1
InChIInChI=1S/C21H25N7O4/c1-26-18-17(19(30)25-21(26)31)28(12-15(29)13-32-16-6-3-2-4-7-16)20(24-18)23-8-5-10-27-11-9-22-14-27/h2-4,6-7,9,11,14-15,29H,5,8,10,12-13H2,1H3,(H,23,24)(H,25,30,31)/t15-/m1/s1
InChIKeyWXBXKNLKTGNSPR-OAHLLOKOSA-N
MW439.48 g/mol
LogP0.56
Rot. Bonds10

About 7-[(2R)-2-hydroxy-3-phenoxypropyl]-8-(3-imidazol-1-ylpropylamino)-3-methylpurine-2,6-dione

7-[(2R)-2-hydroxy-3-phenoxypropyl]-8-(3-imidazol-1-ylpropylamino)-3-methylpurine-2,6-dione (PubChem CID 40528863) has the molecular formula C21H25N7O4 and a molecular weight of 439.48 g/mol. Its IUPAC name is 7-[(2R)-2-hydroxy-3-phenoxypropyl]-8-(3-imidazol-1-ylpropylamino)-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(2R)-2-hydroxy-3-phenoxypropyl]-8-(3-imidazol-1-ylpropylamino)-3-methylpurine-2,6-dione
PubChem CID40528863
Molecular FormulaC21H25N7O4
Molecular Weight439.48 g/mol
Exact Mass439.20
IUPAC Name7-[(2R)-2-hydroxy-3-phenoxypropyl]-8-(3-imidazol-1-ylpropylamino)-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(NCCCn1ccnc1)n2C[C@@H](O)COc1ccccc1
InChIInChI=1S/C21H25N7O4/c1-26-18-17(19(30)25-21(26)31)28(12-15(29)13-32-16-6-3-2-4-7-16)20(24-18)23-8-5-10-27-11-9-22-14-27/h2-4,6-7,9,11,14-15,29H,5,8,10,12-13H2,1H3,(H,23,24)(H,25,30,31)/t15-/m1/s1
InChIKeyWXBXKNLKTGNSPR-OAHLLOKOSA-N
XLogP0.56
TPSA131.99 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 7-[(2R)-2-hydroxy-3-phenoxypropyl]-8-(3-imidazol-1-ylpropylamino)-3-methylpurine-2,6-dione with MolForge

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Related Compounds

7-[(2S)-3-(3-ethylphenoxy)-2-hydroxypropyl]-8-(3-imidazol-1-ylpropylamino)-3-methylpurine-2,6-dione
CID 41475528
7-[(2S)-2-hydroxy-3-phenoxypropyl]-8-(3-hydroxypropylamino)-3-methylpurine-2,6-dione
CID 7006885
8-[2-(diethylamino)ethylamino]-7-[(2S)-2-hydroxy-3-phenoxypropyl]-3-methylpurine-2,6-dione
CID 1130693
8-(benzylamino)-7-(2-hydroxy-3-phenoxypropyl)-3-methylpurine-2,6-dione
CID 3107945
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
7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-(2-phenylethylamino)purine-2,6-dione
CID 981036
8-[[(2S)-butan-2-yl]amino]-7-[(2R)-2-hydroxy-3-phenoxypropyl]-3-methylpurine-2,6-dione
CID 40692702
8-[[(2R)-butan-2-yl]amino]-7-[(2R)-2-hydroxy-3-phenoxypropyl]-3-methylpurine-2,6-dione
CID 40692701
7-[(2R)-2-hydroxy-3-phenoxypropyl]-3-methyl-8-[(2Z)-2-(pyridin-4-ylmethylidene)hydrazinyl]purine-2,6-dione
CID 40964880
8-(2-hydroxyethylamino)-7-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methylpurine-2,6-dione
CID 40537553
8-[2-(3,4-dimethoxyphenyl)ethylamino]-7-(2-hydroxy-3-phenoxypropyl)-3-methylpurine-2,6-dione
CID 3107967

Frequently Asked Questions

What is the IUPAC name of 7-[(2R)-2-hydroxy-3-phenoxypropyl]-8-(3-imidazol-1-ylpropylamino)-3-methylpurine-2,6-dione?
The IUPAC name of 7-[(2R)-2-hydroxy-3-phenoxypropyl]-8-(3-imidazol-1-ylpropylamino)-3-methylpurine-2,6-dione (CID 40528863) is 7-[(2R)-2-hydroxy-3-phenoxypropyl]-8-(3-imidazol-1-ylpropylamino)-3-methylpurine-2,6-dione.
What is the SMILES notation for 7-[(2R)-2-hydroxy-3-phenoxypropyl]-8-(3-imidazol-1-ylpropylamino)-3-methylpurine-2,6-dione?
The canonical SMILES for 7-[(2R)-2-hydroxy-3-phenoxypropyl]-8-(3-imidazol-1-ylpropylamino)-3-methylpurine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(NCCCn1ccnc1)n2C[C@@H](O)COc1ccccc1.
What is the InChIKey of 7-[(2R)-2-hydroxy-3-phenoxypropyl]-8-(3-imidazol-1-ylpropylamino)-3-methylpurine-2,6-dione?
The InChIKey is WXBXKNLKTGNSPR-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H25N7O4/c1-26-18-17(19(30)25-21(26)31)28(12-15(29)13-32-16-6-3-2-4-7-16)20(24-18)23-8-5-10-27-11-9-22-14-27/h2-4,6-7,9,11,14-15,29H,5,8,10,12-13H2,1H3,(H,23,24)(H,25,30,31)/t15-/m1/s1.
What are the key properties of 7-[(2R)-2-hydroxy-3-phenoxypropyl]-8-(3-imidazol-1-ylpropylamino)-3-methylpurine-2,6-dione?
7-[(2R)-2-hydroxy-3-phenoxypropyl]-8-(3-imidazol-1-ylpropylamino)-3-methylpurine-2,6-dione has a molecular weight of 439.48 g/mol, XLogP of 0.56, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R)-2-hydroxy-3-phenoxypropyl]-8-(3-imidazol-1-ylpropylamino)-3-methylpurine-2,6-dione is sourced from PubChem (CID 40528863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).