3-[6-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxo-3-propyl-7H-purin-8-yl]propanoic acid

C20H25N5O4 — CID 22239995

IUPAC3-[6-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxo-3-propyl-7H-purin-8-yl]propanoic acid
SMILESCCCn1c(=O)nc(NC(CO)Cc2ccccc2)c2[nH]c(CCC(=O)O)nc21
InChIInChI=1S/C20H25N5O4/c1-2-10-25-19-17(22-15(23-19)8-9-16(27)28)18(24-20(25)29)21-14(12-26)11-13-6-4-3-5-7-13/h3-7,14,26H,2,8-12H2,1H3,(H,22,23)(H,27,28)(H,21,24,29)
InChIKeyKMCQIFHQXLYFPR-UHFFFAOYSA-N
MW399.45 g/mol
LogP1.56
Rot. Bonds10

About 3-[6-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxo-3-propyl-7H-purin-8-yl]propanoic acid

3-[6-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxo-3-propyl-7H-purin-8-yl]propanoic acid (PubChem CID 22239995) has the molecular formula C20H25N5O4 and a molecular weight of 399.45 g/mol. Its IUPAC name is 3-[6-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxo-3-propyl-7H-purin-8-yl]propanoic acid.

Molecular Properties

Compound Name3-[6-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxo-3-propyl-7H-purin-8-yl]propanoic acid
PubChem CID22239995
Molecular FormulaC20H25N5O4
Molecular Weight399.45 g/mol
Exact Mass399.19
IUPAC Name3-[6-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxo-3-propyl-7H-purin-8-yl]propanoic acid
SMILESCCCn1c(=O)nc(NC(CO)Cc2ccccc2)c2[nH]c(CCC(=O)O)nc21
InChIInChI=1S/C20H25N5O4/c1-2-10-25-19-17(22-15(23-19)8-9-16(27)28)18(24-20(25)29)21-14(12-26)11-13-6-4-3-5-7-13/h3-7,14,26H,2,8-12H2,1H3,(H,22,23)(H,27,28)(H,21,24,29)
InChIKeyKMCQIFHQXLYFPR-UHFFFAOYSA-N
XLogP1.56
TPSA133.13 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 51.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxo-3-propyl-7H-purin-8-yl]propanoic acid?
The IUPAC name of 3-[6-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxo-3-propyl-7H-purin-8-yl]propanoic acid (CID 22239995) is 3-[6-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxo-3-propyl-7H-purin-8-yl]propanoic acid.
What is the SMILES notation for 3-[6-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxo-3-propyl-7H-purin-8-yl]propanoic acid?
The canonical SMILES for 3-[6-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxo-3-propyl-7H-purin-8-yl]propanoic acid is CCCn1c(=O)nc(NC(CO)Cc2ccccc2)c2[nH]c(CCC(=O)O)nc21.
What is the InChIKey of 3-[6-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxo-3-propyl-7H-purin-8-yl]propanoic acid?
The InChIKey is KMCQIFHQXLYFPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O4/c1-2-10-25-19-17(22-15(23-19)8-9-16(27)28)18(24-20(25)29)21-14(12-26)11-13-6-4-3-5-7-13/h3-7,14,26H,2,8-12H2,1H3,(H,22,23)(H,27,28)(H,21,24,29).
What are the key properties of 3-[6-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxo-3-propyl-7H-purin-8-yl]propanoic acid?
3-[6-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxo-3-propyl-7H-purin-8-yl]propanoic acid has a molecular weight of 399.45 g/mol, XLogP of 1.56, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxo-3-propyl-7H-purin-8-yl]propanoic acid is sourced from PubChem (CID 22239995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).