(2S)-1-ethoxy-3-[6-(propan-2-ylamino)purin-9-yl]propan-2-ol

C13H21N5O2 — CID 99839843

IUPAC(2S)-1-ethoxy-3-[6-(propan-2-ylamino)purin-9-yl]propan-2-ol
SMILESCCOC[C@@H](O)Cn1cnc2c(NC(C)C)ncnc21
InChIInChI=1S/C13H21N5O2/c1-4-20-6-10(19)5-18-8-16-11-12(17-9(2)3)14-7-15-13(11)18/h7-10,19H,4-6H2,1-3H3,(H,14,15,17)/t10-/m0/s1
InChIKeyGFXYNPUURUKKFE-JTQLQIEISA-N
MW279.34 g/mol
LogP1.04
Rot. Bonds7

About (2S)-1-ethoxy-3-[6-(propan-2-ylamino)purin-9-yl]propan-2-ol

(2S)-1-ethoxy-3-[6-(propan-2-ylamino)purin-9-yl]propan-2-ol (PubChem CID 99839843) has the molecular formula C13H21N5O2 and a molecular weight of 279.34 g/mol. Its IUPAC name is (2S)-1-ethoxy-3-[6-(propan-2-ylamino)purin-9-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-ethoxy-3-[6-(propan-2-ylamino)purin-9-yl]propan-2-ol
PubChem CID99839843
Molecular FormulaC13H21N5O2
Molecular Weight279.34 g/mol
Exact Mass279.17
IUPAC Name(2S)-1-ethoxy-3-[6-(propan-2-ylamino)purin-9-yl]propan-2-ol
SMILESCCOC[C@@H](O)Cn1cnc2c(NC(C)C)ncnc21
InChIInChI=1S/C13H21N5O2/c1-4-20-6-10(19)5-18-8-16-11-12(17-9(2)3)14-7-15-13(11)18/h7-10,19H,4-6H2,1-3H3,(H,14,15,17)/t10-/m0/s1
InChIKeyGFXYNPUURUKKFE-JTQLQIEISA-N
XLogP1.04
TPSA85.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[2-hydroxy-3-[6-(2-methoxyethylamino)purin-9-yl]propoxy]methylphosphonic acid
CID 11350247
(2R)-1-(2,6-diaminopurin-9-yl)-3-ethoxypropan-2-ol
CID 67450867
disodium;1-[6-(2-hydroxyethylamino)purin-9-yl]-3-(phosphonatomethoxy)propan-2-ol
CID 11165232
disodium;1-[6-(dimethylamino)purin-9-yl]-3-(phosphonatomethoxy)propan-2-ol
CID 11314841
(2S)-1-[6-(benzylamino)purin-9-yl]-3-(2,3,6-trimethylphenoxy)propan-2-ol
CID 52522679
6-bromo-3-[(2R)-3-ethoxy-2-hydroxypropyl]-8-fluoroquinazolin-4-one
CID 99839919
9-[[(2-ethyl-1,3-thiazol-5-yl)methyl-methylamino]methyl]-N-propan-2-ylpurin-6-amine
CID 91642522
9-ethyl-N-methylpurin-6-amine
CID 23389288
(2S)-3-[6-(3-propan-2-ylpyrrolidin-1-yl)purin-9-yl]propane-1,2-diol
CID 167819885
[(2S)-3-(6-acetamidopurin-9-yl)-2-acetyloxypropyl] acetate
CID 7308373
(2S)-1-[6-(benzylamino)purin-9-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 95290211
(2R)-1-[6-(benzylamino)purin-9-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 95290210

Frequently Asked Questions

What is the IUPAC name of (2S)-1-ethoxy-3-[6-(propan-2-ylamino)purin-9-yl]propan-2-ol?
The IUPAC name of (2S)-1-ethoxy-3-[6-(propan-2-ylamino)purin-9-yl]propan-2-ol (CID 99839843) is (2S)-1-ethoxy-3-[6-(propan-2-ylamino)purin-9-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-ethoxy-3-[6-(propan-2-ylamino)purin-9-yl]propan-2-ol?
The canonical SMILES for (2S)-1-ethoxy-3-[6-(propan-2-ylamino)purin-9-yl]propan-2-ol is CCOC[C@@H](O)Cn1cnc2c(NC(C)C)ncnc21.
What is the InChIKey of (2S)-1-ethoxy-3-[6-(propan-2-ylamino)purin-9-yl]propan-2-ol?
The InChIKey is GFXYNPUURUKKFE-JTQLQIEISA-N. The full InChI is InChI=1S/C13H21N5O2/c1-4-20-6-10(19)5-18-8-16-11-12(17-9(2)3)14-7-15-13(11)18/h7-10,19H,4-6H2,1-3H3,(H,14,15,17)/t10-/m0/s1.
What are the key properties of (2S)-1-ethoxy-3-[6-(propan-2-ylamino)purin-9-yl]propan-2-ol?
(2S)-1-ethoxy-3-[6-(propan-2-ylamino)purin-9-yl]propan-2-ol has a molecular weight of 279.34 g/mol, XLogP of 1.04, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-ethoxy-3-[6-(propan-2-ylamino)purin-9-yl]propan-2-ol is sourced from PubChem (CID 99839843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).