(2R,3R)-4-[6-(diethylamino)purin-9-yl]-2,3-dihydroxybutanoic acid

C13H19N5O4 — CID 154099172

IUPAC(2R,3R)-4-[6-(diethylamino)purin-9-yl]-2,3-dihydroxybutanoic acid
SMILESCCN(CC)c1ncnc2c1ncn2C[C@@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C13H19N5O4/c1-3-17(4-2)11-9-12(15-6-14-11)18(7-16-9)5-8(19)10(20)13(21)22/h6-8,10,19-20H,3-5H2,1-2H3,(H,21,22)/t8-,10-/m1/s1
InChIKeyKMEDBJNRJKROEO-PSASIEDQSA-N
MW309.33 g/mol
LogP-0.52
Rot. Bonds7

About (2R,3R)-4-[6-(diethylamino)purin-9-yl]-2,3-dihydroxybutanoic acid

(2R,3R)-4-[6-(diethylamino)purin-9-yl]-2,3-dihydroxybutanoic acid (PubChem CID 154099172) has the molecular formula C13H19N5O4 and a molecular weight of 309.33 g/mol. Its IUPAC name is (2R,3R)-4-[6-(diethylamino)purin-9-yl]-2,3-dihydroxybutanoic acid.

Molecular Properties

Compound Name(2R,3R)-4-[6-(diethylamino)purin-9-yl]-2,3-dihydroxybutanoic acid
PubChem CID154099172
Molecular FormulaC13H19N5O4
Molecular Weight309.33 g/mol
Exact Mass309.14
IUPAC Name(2R,3R)-4-[6-(diethylamino)purin-9-yl]-2,3-dihydroxybutanoic acid
SMILESCCN(CC)c1ncnc2c1ncn2C[C@@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C13H19N5O4/c1-3-17(4-2)11-9-12(15-6-14-11)18(7-16-9)5-8(19)10(20)13(21)22/h6-8,10,19-20H,3-5H2,1-2H3,(H,21,22)/t8-,10-/m1/s1
InChIKeyKMEDBJNRJKROEO-PSASIEDQSA-N
XLogP-0.52
TPSA124.60 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 5-0.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

3-[6-(dimethylamino)purin-9-yl]-2-hydroxypropanoic acid
CID 11230471
methyl 4-(6-aminopurin-9-yl)-2,3-dihydroxybutanoate
CID 585243
(2R,3R)-4-(6-amino-2-methylsulfanylpurin-9-yl)-2,3-dihydroxybutanoic acid
CID 160816637
1-amino-3-[6-(dimethylamino)purin-9-yl]propan-2-ol;hydrochloride
CID 54600646
prop-2-enyl (2R,3R)-4-(6-aminopurin-9-yl)-2,3-dihydroxybutanoate
CID 131879127
(3R,4S)-5-(6-aminopurin-9-yl)-2-methylidenepentane-1,3,4-triol
CID 10706793
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
disodium;1-[6-(dimethylamino)purin-9-yl]-3-(phosphonatomethoxy)propan-2-ol
CID 11314841
2-acetamido-3-(6-aminopurin-9-yl)propanoic acid
CID 64580913
[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate;(2R,3R)-2,3-dihydroxybutanedioic acid
CID 46932495
2-[6-(diethylamino)purin-9-yl]-1-trityloxybutan-2-ol
CID 69304661

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-4-[6-(diethylamino)purin-9-yl]-2,3-dihydroxybutanoic acid?
The IUPAC name of (2R,3R)-4-[6-(diethylamino)purin-9-yl]-2,3-dihydroxybutanoic acid (CID 154099172) is (2R,3R)-4-[6-(diethylamino)purin-9-yl]-2,3-dihydroxybutanoic acid.
What is the SMILES notation for (2R,3R)-4-[6-(diethylamino)purin-9-yl]-2,3-dihydroxybutanoic acid?
The canonical SMILES for (2R,3R)-4-[6-(diethylamino)purin-9-yl]-2,3-dihydroxybutanoic acid is CCN(CC)c1ncnc2c1ncn2C[C@@H](O)[C@@H](O)C(=O)O.
What is the InChIKey of (2R,3R)-4-[6-(diethylamino)purin-9-yl]-2,3-dihydroxybutanoic acid?
The InChIKey is KMEDBJNRJKROEO-PSASIEDQSA-N. The full InChI is InChI=1S/C13H19N5O4/c1-3-17(4-2)11-9-12(15-6-14-11)18(7-16-9)5-8(19)10(20)13(21)22/h6-8,10,19-20H,3-5H2,1-2H3,(H,21,22)/t8-,10-/m1/s1.
What are the key properties of (2R,3R)-4-[6-(diethylamino)purin-9-yl]-2,3-dihydroxybutanoic acid?
(2R,3R)-4-[6-(diethylamino)purin-9-yl]-2,3-dihydroxybutanoic acid has a molecular weight of 309.33 g/mol, XLogP of -0.52, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-4-[6-(diethylamino)purin-9-yl]-2,3-dihydroxybutanoic acid is sourced from PubChem (CID 154099172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).