(2R)-2-[[7-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-2,6-dioxopurin-8-yl]amino]-3-phenylpropanoic acid

C25H27N5O6 — CID 28989936

IUPAC(2R)-2-[[7-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-2,6-dioxopurin-8-yl]amino]-3-phenylpropanoic acid
SMILESCc1cccc(OC[C@H](O)Cn2c(N[C@H](Cc3ccccc3)C(=O)O)nc3c2c(=O)[nH]c(=O)n3C)c1
InChIInChI=1S/C25H27N5O6/c1-15-7-6-10-18(11-15)36-14-17(31)13-30-20-21(29(2)25(35)28-22(20)32)27-24(30)26-19(23(33)34)12-16-8-4-3-5-9-16/h3-11,17,19,31H,12-14H2,1-2H3,(H,26,27)(H,33,34)(H,28,32,35)/t17-,19-/m1/s1
InChIKeyHOMPIOITYIIZHA-IEBWSBKVSA-N
MW493.52 g/mol
LogP1.28
Rot. Bonds10

About (2R)-2-[[7-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-2,6-dioxopurin-8-yl]amino]-3-phenylpropanoic acid

(2R)-2-[[7-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-2,6-dioxopurin-8-yl]amino]-3-phenylpropanoic acid (PubChem CID 28989936) has the molecular formula C25H27N5O6 and a molecular weight of 493.52 g/mol. Its IUPAC name is (2R)-2-[[7-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-2,6-dioxopurin-8-yl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[7-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-2,6-dioxopurin-8-yl]amino]-3-phenylpropanoic acid
PubChem CID28989936
Molecular FormulaC25H27N5O6
Molecular Weight493.52 g/mol
Exact Mass493.20
IUPAC Name(2R)-2-[[7-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-2,6-dioxopurin-8-yl]amino]-3-phenylpropanoic acid
SMILESCc1cccc(OC[C@H](O)Cn2c(N[C@H](Cc3ccccc3)C(=O)O)nc3c2c(=O)[nH]c(=O)n3C)c1
InChIInChI=1S/C25H27N5O6/c1-15-7-6-10-18(11-15)36-14-17(31)13-30-20-21(29(2)25(35)28-22(20)32)27-24(30)26-19(23(33)34)12-16-8-4-3-5-9-16/h3-11,17,19,31H,12-14H2,1-2H3,(H,26,27)(H,33,34)(H,28,32,35)/t17-,19-/m1/s1
InChIKeyHOMPIOITYIIZHA-IEBWSBKVSA-N
XLogP1.28
TPSA151.47 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.52
LogP ≤ 51.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

(2S)-2-[[7-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]-3-phenylpropanoic acid
CID 7011068
8-[benzyl(methyl)amino]-7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methylpurine-2,6-dione
CID 40929454
8-(benzylamino)-7-(2-hydroxy-3-phenoxypropyl)-3-methylpurine-2,6-dione
CID 3107945
7-(2-hydroxy-3-phenoxypropyl)-3-methyl-8-(3-methylphenoxy)purine-2,6-dione
CID 91901256
8-[[(2R)-butan-2-yl]amino]-7-[(2R)-2-hydroxy-3-phenoxypropyl]-3-methylpurine-2,6-dione
CID 40692701
7-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-(3-methylphenoxy)purine-2,6-dione
CID 91901269
8-[[(2S)-butan-2-yl]amino]-7-[(2R)-2-hydroxy-3-phenoxypropyl]-3-methylpurine-2,6-dione
CID 40692702
7-[(2R)-3-(3-ethylphenoxy)-2-hydroxypropyl]-8-hydrazinyl-3-methylpurine-2,6-dione
CID 7214291
3-[[7-[(2S)-3-(3-ethylphenoxy)-2-hydroxypropyl]-3-methyl-2,6-dioxopurin-8-yl]amino]propanoic acid
CID 30842575
7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-(3-methylanilino)purine-2,6-dione
CID 988450
7-[(2S)-3-(3-ethylphenoxy)-2-hydroxypropyl]-8-(2-hydroxyethylamino)-3-methylpurine-2,6-dione
CID 40692624
7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-(3-morpholin-4-ylpropylamino)purine-2,6-dione
CID 28990132

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[7-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-2,6-dioxopurin-8-yl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-[[7-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-2,6-dioxopurin-8-yl]amino]-3-phenylpropanoic acid (CID 28989936) is (2R)-2-[[7-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-2,6-dioxopurin-8-yl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-[[7-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-2,6-dioxopurin-8-yl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-[[7-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-2,6-dioxopurin-8-yl]amino]-3-phenylpropanoic acid is Cc1cccc(OC[C@H](O)Cn2c(N[C@H](Cc3ccccc3)C(=O)O)nc3c2c(=O)[nH]c(=O)n3C)c1.
What is the InChIKey of (2R)-2-[[7-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-2,6-dioxopurin-8-yl]amino]-3-phenylpropanoic acid?
The InChIKey is HOMPIOITYIIZHA-IEBWSBKVSA-N. The full InChI is InChI=1S/C25H27N5O6/c1-15-7-6-10-18(11-15)36-14-17(31)13-30-20-21(29(2)25(35)28-22(20)32)27-24(30)26-19(23(33)34)12-16-8-4-3-5-9-16/h3-11,17,19,31H,12-14H2,1-2H3,(H,26,27)(H,33,34)(H,28,32,35)/t17-,19-/m1/s1.
What are the key properties of (2R)-2-[[7-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-2,6-dioxopurin-8-yl]amino]-3-phenylpropanoic acid?
(2R)-2-[[7-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-2,6-dioxopurin-8-yl]amino]-3-phenylpropanoic acid has a molecular weight of 493.52 g/mol, XLogP of 1.28, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[7-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-2,6-dioxopurin-8-yl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 28989936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).