3-[6-(dimethylamino)purin-9-yl]-2-hydroxypropanoic acid

C10H13N5O3 — CID 11230471

IUPAC3-[6-(dimethylamino)purin-9-yl]-2-hydroxypropanoic acid
SMILESCN(C)c1ncnc2c1ncn2CC(O)C(=O)O
InChIInChI=1S/C10H13N5O3/c1-14(2)8-7-9(12-4-11-8)15(5-13-7)3-6(16)10(17)18/h4-6,16H,3H2,1-2H3,(H,17,18)
InChIKeyYPBXKOOYLVIYDM-UHFFFAOYSA-N
MW251.25 g/mol
LogP-0.66
Rot. Bonds4

About 3-[6-(dimethylamino)purin-9-yl]-2-hydroxypropanoic acid

3-[6-(dimethylamino)purin-9-yl]-2-hydroxypropanoic acid (PubChem CID 11230471) has the molecular formula C10H13N5O3 and a molecular weight of 251.25 g/mol. Its IUPAC name is 3-[6-(dimethylamino)purin-9-yl]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name3-[6-(dimethylamino)purin-9-yl]-2-hydroxypropanoic acid
PubChem CID11230471
Molecular FormulaC10H13N5O3
Molecular Weight251.25 g/mol
Exact Mass251.10
IUPAC Name3-[6-(dimethylamino)purin-9-yl]-2-hydroxypropanoic acid
SMILESCN(C)c1ncnc2c1ncn2CC(O)C(=O)O
InChIInChI=1S/C10H13N5O3/c1-14(2)8-7-9(12-4-11-8)15(5-13-7)3-6(16)10(17)18/h4-6,16H,3H2,1-2H3,(H,17,18)
InChIKeyYPBXKOOYLVIYDM-UHFFFAOYSA-N
XLogP-0.66
TPSA104.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.25
LogP ≤ 5-0.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-amino-3-[6-(dimethylamino)purin-9-yl]propan-2-ol;hydrochloride
CID 54600646
(2R,3R)-4-[6-(diethylamino)purin-9-yl]-2,3-dihydroxybutanoic acid
CID 154099172
disodium;1-[6-(dimethylamino)purin-9-yl]-3-(phosphonatomethoxy)propan-2-ol
CID 11314841
5-[6-(dimethylamino)purin-9-yl]pent-3-yn-1-ol
CID 18687077
2-[6-(dimethylamino)purin-9-yl]-N-(2,2-dimethylpropyl)acetamide
CID 146108059
[1-azido-3-[6-(dimethylamino)purin-9-yl]propan-2-yl] benzoate
CID 13123569
2-methoxyethyl 3-(6-aminopurin-9-yl)-2-hydroxypropanoate
CID 5271673
[(1S,3R)-3-[[6-(dimethylamino)purin-9-yl]methyl]cyclopentyl]methanol
CID 57270357
N,N-dimethyl-9-[(2-methylphenyl)methyl]purin-6-amine
CID 14022452
2-[6-[methyl(pent-4-yn-2-yl)amino]purin-9-yl]-1-phenylethanol
CID 166322803
(2S)-3-[6-[methyl(2-methylpentyl)amino]purin-9-yl]propane-1,2-diol
CID 166322354
9-[3-(4-ethylpiperazin-1-yl)propyl]-N,N-dimethylpurin-6-amine
CID 155552908

Frequently Asked Questions

What is the IUPAC name of 3-[6-(dimethylamino)purin-9-yl]-2-hydroxypropanoic acid?
The IUPAC name of 3-[6-(dimethylamino)purin-9-yl]-2-hydroxypropanoic acid (CID 11230471) is 3-[6-(dimethylamino)purin-9-yl]-2-hydroxypropanoic acid.
What is the SMILES notation for 3-[6-(dimethylamino)purin-9-yl]-2-hydroxypropanoic acid?
The canonical SMILES for 3-[6-(dimethylamino)purin-9-yl]-2-hydroxypropanoic acid is CN(C)c1ncnc2c1ncn2CC(O)C(=O)O.
What is the InChIKey of 3-[6-(dimethylamino)purin-9-yl]-2-hydroxypropanoic acid?
The InChIKey is YPBXKOOYLVIYDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O3/c1-14(2)8-7-9(12-4-11-8)15(5-13-7)3-6(16)10(17)18/h4-6,16H,3H2,1-2H3,(H,17,18).
What are the key properties of 3-[6-(dimethylamino)purin-9-yl]-2-hydroxypropanoic acid?
3-[6-(dimethylamino)purin-9-yl]-2-hydroxypropanoic acid has a molecular weight of 251.25 g/mol, XLogP of -0.66, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(dimethylamino)purin-9-yl]-2-hydroxypropanoic acid is sourced from PubChem (CID 11230471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).