7-[(2S)-3-(3-ethylphenoxy)-2-hydroxypropyl]-8-(3-imidazol-1-ylpropylamino)-3-methylpurine-2,6-dione

C23H29N7O4 — CID 41475528

IUPAC7-[(2S)-3-(3-ethylphenoxy)-2-hydroxypropyl]-8-(3-imidazol-1-ylpropylamino)-3-methylpurine-2,6-dione
SMILESCCc1cccc(OC[C@@H](O)Cn2c(NCCCn3ccnc3)nc3c2c(=O)[nH]c(=O)n3C)c1
InChIInChI=1S/C23H29N7O4/c1-3-16-6-4-7-18(12-16)34-14-17(31)13-30-19-20(28(2)23(33)27-21(19)32)26-22(30)25-8-5-10-29-11-9-24-15-29/h4,6-7,9,11-12,15,17,31H,3,5,8,10,13-14H2,1-2H3,(H,25,26)(H,27,32,33)/t17-/m0/s1
InChIKeyPEMYXQWPBIJJCY-KRWDZBQOSA-N
MW467.53 g/mol
LogP1.12
Rot. Bonds11

About 7-[(2S)-3-(3-ethylphenoxy)-2-hydroxypropyl]-8-(3-imidazol-1-ylpropylamino)-3-methylpurine-2,6-dione

7-[(2S)-3-(3-ethylphenoxy)-2-hydroxypropyl]-8-(3-imidazol-1-ylpropylamino)-3-methylpurine-2,6-dione (PubChem CID 41475528) has the molecular formula C23H29N7O4 and a molecular weight of 467.53 g/mol. Its IUPAC name is 7-[(2S)-3-(3-ethylphenoxy)-2-hydroxypropyl]-8-(3-imidazol-1-ylpropylamino)-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(2S)-3-(3-ethylphenoxy)-2-hydroxypropyl]-8-(3-imidazol-1-ylpropylamino)-3-methylpurine-2,6-dione
PubChem CID41475528
Molecular FormulaC23H29N7O4
Molecular Weight467.53 g/mol
Exact Mass467.23
IUPAC Name7-[(2S)-3-(3-ethylphenoxy)-2-hydroxypropyl]-8-(3-imidazol-1-ylpropylamino)-3-methylpurine-2,6-dione
SMILESCCc1cccc(OC[C@@H](O)Cn2c(NCCCn3ccnc3)nc3c2c(=O)[nH]c(=O)n3C)c1
InChIInChI=1S/C23H29N7O4/c1-3-16-6-4-7-18(12-16)34-14-17(31)13-30-19-20(28(2)23(33)27-21(19)32)26-22(30)25-8-5-10-29-11-9-24-15-29/h4,6-7,9,11-12,15,17,31H,3,5,8,10,13-14H2,1-2H3,(H,25,26)(H,27,32,33)/t17-/m0/s1
InChIKeyPEMYXQWPBIJJCY-KRWDZBQOSA-N
XLogP1.12
TPSA131.99 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 7-[(2S)-3-(3-ethylphenoxy)-2-hydroxypropyl]-8-(3-imidazol-1-ylpropylamino)-3-methylpurine-2,6-dione with MolForge

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Related Compounds

7-[(2R)-2-hydroxy-3-phenoxypropyl]-8-(3-imidazol-1-ylpropylamino)-3-methylpurine-2,6-dione
CID 40528863
7-[(2S)-3-(3-ethylphenoxy)-2-hydroxypropyl]-8-(2-hydroxyethylamino)-3-methylpurine-2,6-dione
CID 40692624
3-[[7-[(2S)-3-(3-ethylphenoxy)-2-hydroxypropyl]-3-methyl-2,6-dioxopurin-8-yl]amino]propanoic acid
CID 30842575
7-[(2S)-3-(3-ethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(pyridin-3-ylmethylamino)purine-2,6-dione
CID 99806460
7-[(2R)-3-(3-ethylphenoxy)-2-hydroxypropyl]-8-hydrazinyl-3-methylpurine-2,6-dione
CID 7214291
7-[(2S)-2-hydroxy-3-phenoxypropyl]-8-(3-hydroxypropylamino)-3-methylpurine-2,6-dione
CID 7006885
8-(benzylamino)-7-(2-hydroxy-3-phenoxypropyl)-3-methylpurine-2,6-dione
CID 3107945
7-[(2S)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(pentylamino)purine-2,6-dione
CID 40692660
8-[2-(diethylamino)ethylamino]-7-[(2S)-2-hydroxy-3-phenoxypropyl]-3-methylpurine-2,6-dione
CID 1130693
7-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-(pentylamino)purine-2,6-dione
CID 41475588
7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-8-(3-imidazol-1-ylpropylamino)-1,3-dimethylpurine-2,6-dione
CID 40615100
8-(azepan-1-yl)-7-[3-(3-ethylphenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione
CID 16805148

Frequently Asked Questions

What is the IUPAC name of 7-[(2S)-3-(3-ethylphenoxy)-2-hydroxypropyl]-8-(3-imidazol-1-ylpropylamino)-3-methylpurine-2,6-dione?
The IUPAC name of 7-[(2S)-3-(3-ethylphenoxy)-2-hydroxypropyl]-8-(3-imidazol-1-ylpropylamino)-3-methylpurine-2,6-dione (CID 41475528) is 7-[(2S)-3-(3-ethylphenoxy)-2-hydroxypropyl]-8-(3-imidazol-1-ylpropylamino)-3-methylpurine-2,6-dione.
What is the SMILES notation for 7-[(2S)-3-(3-ethylphenoxy)-2-hydroxypropyl]-8-(3-imidazol-1-ylpropylamino)-3-methylpurine-2,6-dione?
The canonical SMILES for 7-[(2S)-3-(3-ethylphenoxy)-2-hydroxypropyl]-8-(3-imidazol-1-ylpropylamino)-3-methylpurine-2,6-dione is CCc1cccc(OC[C@@H](O)Cn2c(NCCCn3ccnc3)nc3c2c(=O)[nH]c(=O)n3C)c1.
What is the InChIKey of 7-[(2S)-3-(3-ethylphenoxy)-2-hydroxypropyl]-8-(3-imidazol-1-ylpropylamino)-3-methylpurine-2,6-dione?
The InChIKey is PEMYXQWPBIJJCY-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H29N7O4/c1-3-16-6-4-7-18(12-16)34-14-17(31)13-30-19-20(28(2)23(33)27-21(19)32)26-22(30)25-8-5-10-29-11-9-24-15-29/h4,6-7,9,11-12,15,17,31H,3,5,8,10,13-14H2,1-2H3,(H,25,26)(H,27,32,33)/t17-/m0/s1.
What are the key properties of 7-[(2S)-3-(3-ethylphenoxy)-2-hydroxypropyl]-8-(3-imidazol-1-ylpropylamino)-3-methylpurine-2,6-dione?
7-[(2S)-3-(3-ethylphenoxy)-2-hydroxypropyl]-8-(3-imidazol-1-ylpropylamino)-3-methylpurine-2,6-dione has a molecular weight of 467.53 g/mol, XLogP of 1.12, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S)-3-(3-ethylphenoxy)-2-hydroxypropyl]-8-(3-imidazol-1-ylpropylamino)-3-methylpurine-2,6-dione is sourced from PubChem (CID 41475528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).