3-[[7-[(2S)-3-(3-ethylphenoxy)-2-hydroxypropyl]-3-methyl-2,6-dioxopurin-8-yl]amino]propanoic acid

C20H25N5O6 — CID 30842575

IUPAC3-[[7-[(2S)-3-(3-ethylphenoxy)-2-hydroxypropyl]-3-methyl-2,6-dioxopurin-8-yl]amino]propanoic acid
SMILESCCc1cccc(OC[C@@H](O)Cn2c(NCCC(=O)O)nc3c2c(=O)[nH]c(=O)n3C)c1
InChIInChI=1S/C20H25N5O6/c1-3-12-5-4-6-14(9-12)31-11-13(26)10-25-16-17(24(2)20(30)23-18(16)29)22-19(25)21-8-7-15(27)28/h4-6,9,13,26H,3,7-8,10-11H2,1-2H3,(H,21,22)(H,27,28)(H,23,29,30)/t13-/m0/s1
InChIKeyWKBCGMQWVPEQDU-ZDUSSCGKSA-N
MW431.45 g/mol
LogP0.31
Rot. Bonds10

About 3-[[7-[(2S)-3-(3-ethylphenoxy)-2-hydroxypropyl]-3-methyl-2,6-dioxopurin-8-yl]amino]propanoic acid

3-[[7-[(2S)-3-(3-ethylphenoxy)-2-hydroxypropyl]-3-methyl-2,6-dioxopurin-8-yl]amino]propanoic acid (PubChem CID 30842575) has the molecular formula C20H25N5O6 and a molecular weight of 431.45 g/mol. Its IUPAC name is 3-[[7-[(2S)-3-(3-ethylphenoxy)-2-hydroxypropyl]-3-methyl-2,6-dioxopurin-8-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[7-[(2S)-3-(3-ethylphenoxy)-2-hydroxypropyl]-3-methyl-2,6-dioxopurin-8-yl]amino]propanoic acid
PubChem CID30842575
Molecular FormulaC20H25N5O6
Molecular Weight431.45 g/mol
Exact Mass431.18
IUPAC Name3-[[7-[(2S)-3-(3-ethylphenoxy)-2-hydroxypropyl]-3-methyl-2,6-dioxopurin-8-yl]amino]propanoic acid
SMILESCCc1cccc(OC[C@@H](O)Cn2c(NCCC(=O)O)nc3c2c(=O)[nH]c(=O)n3C)c1
InChIInChI=1S/C20H25N5O6/c1-3-12-5-4-6-14(9-12)31-11-13(26)10-25-16-17(24(2)20(30)23-18(16)29)22-19(25)21-8-7-15(27)28/h4-6,9,13,26H,3,7-8,10-11H2,1-2H3,(H,21,22)(H,27,28)(H,23,29,30)/t13-/m0/s1
InChIKeyWKBCGMQWVPEQDU-ZDUSSCGKSA-N
XLogP0.31
TPSA151.47 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 50.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 3-[[7-[(2S)-3-(3-ethylphenoxy)-2-hydroxypropyl]-3-methyl-2,6-dioxopurin-8-yl]amino]propanoic acid with MolForge

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Related Compounds

7-[(2S)-3-(3-ethylphenoxy)-2-hydroxypropyl]-8-(2-hydroxyethylamino)-3-methylpurine-2,6-dione
CID 40692624
7-[(2R)-3-(3-ethylphenoxy)-2-hydroxypropyl]-8-hydrazinyl-3-methylpurine-2,6-dione
CID 7214291
7-[(2S)-3-(3-ethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(pyridin-3-ylmethylamino)purine-2,6-dione
CID 99806460
7-[(2S)-3-(3-ethylphenoxy)-2-hydroxypropyl]-8-(3-imidazol-1-ylpropylamino)-3-methylpurine-2,6-dione
CID 41475528
8-(benzylamino)-7-(2-hydroxy-3-phenoxypropyl)-3-methylpurine-2,6-dione
CID 3107945
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-(azepan-1-yl)-7-[3-(3-ethylphenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione
CID 16805148
7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-(2-phenylethylamino)purine-2,6-dione
CID 981036
8-[2-(3,4-dimethoxyphenyl)ethylamino]-7-(2-hydroxy-3-phenoxypropyl)-3-methylpurine-2,6-dione
CID 3107967
7-[(2S)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(pentylamino)purine-2,6-dione
CID 40692660
8-(benzylamino)-7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione
CID 1103217

Frequently Asked Questions

What is the IUPAC name of 3-[[7-[(2S)-3-(3-ethylphenoxy)-2-hydroxypropyl]-3-methyl-2,6-dioxopurin-8-yl]amino]propanoic acid?
The IUPAC name of 3-[[7-[(2S)-3-(3-ethylphenoxy)-2-hydroxypropyl]-3-methyl-2,6-dioxopurin-8-yl]amino]propanoic acid (CID 30842575) is 3-[[7-[(2S)-3-(3-ethylphenoxy)-2-hydroxypropyl]-3-methyl-2,6-dioxopurin-8-yl]amino]propanoic acid.
What is the SMILES notation for 3-[[7-[(2S)-3-(3-ethylphenoxy)-2-hydroxypropyl]-3-methyl-2,6-dioxopurin-8-yl]amino]propanoic acid?
The canonical SMILES for 3-[[7-[(2S)-3-(3-ethylphenoxy)-2-hydroxypropyl]-3-methyl-2,6-dioxopurin-8-yl]amino]propanoic acid is CCc1cccc(OC[C@@H](O)Cn2c(NCCC(=O)O)nc3c2c(=O)[nH]c(=O)n3C)c1.
What is the InChIKey of 3-[[7-[(2S)-3-(3-ethylphenoxy)-2-hydroxypropyl]-3-methyl-2,6-dioxopurin-8-yl]amino]propanoic acid?
The InChIKey is WKBCGMQWVPEQDU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H25N5O6/c1-3-12-5-4-6-14(9-12)31-11-13(26)10-25-16-17(24(2)20(30)23-18(16)29)22-19(25)21-8-7-15(27)28/h4-6,9,13,26H,3,7-8,10-11H2,1-2H3,(H,21,22)(H,27,28)(H,23,29,30)/t13-/m0/s1.
What are the key properties of 3-[[7-[(2S)-3-(3-ethylphenoxy)-2-hydroxypropyl]-3-methyl-2,6-dioxopurin-8-yl]amino]propanoic acid?
3-[[7-[(2S)-3-(3-ethylphenoxy)-2-hydroxypropyl]-3-methyl-2,6-dioxopurin-8-yl]amino]propanoic acid has a molecular weight of 431.45 g/mol, XLogP of 0.31, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-[(2S)-3-(3-ethylphenoxy)-2-hydroxypropyl]-3-methyl-2,6-dioxopurin-8-yl]amino]propanoic acid is sourced from PubChem (CID 30842575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).