(2S)-3-[6-[methyl(2-methylpentyl)amino]purin-9-yl]propane-1,2-diol

C15H25N5O2 — CID 166322354

IUPAC(2S)-3-[6-[methyl(2-methylpentyl)amino]purin-9-yl]propane-1,2-diol
SMILESCCCC(C)CN(C)c1ncnc2c1ncn2C[C@H](O)CO
InChIInChI=1S/C15H25N5O2/c1-4-5-11(2)6-19(3)14-13-15(17-9-16-14)20(10-18-13)7-12(22)8-21/h9-12,21-22H,4-8H2,1-3H3/t11?,12-/m0/s1
InChIKeyWSVNKPACGWTYIH-KIYNQFGBSA-N
MW307.40 g/mol
LogP1.05
Rot. Bonds8

About (2S)-3-[6-[methyl(2-methylpentyl)amino]purin-9-yl]propane-1,2-diol

(2S)-3-[6-[methyl(2-methylpentyl)amino]purin-9-yl]propane-1,2-diol (PubChem CID 166322354) has the molecular formula C15H25N5O2 and a molecular weight of 307.40 g/mol. Its IUPAC name is (2S)-3-[6-[methyl(2-methylpentyl)amino]purin-9-yl]propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-[6-[methyl(2-methylpentyl)amino]purin-9-yl]propane-1,2-diol
PubChem CID166322354
Molecular FormulaC15H25N5O2
Molecular Weight307.40 g/mol
Exact Mass307.20
IUPAC Name(2S)-3-[6-[methyl(2-methylpentyl)amino]purin-9-yl]propane-1,2-diol
SMILESCCCC(C)CN(C)c1ncnc2c1ncn2C[C@H](O)CO
InChIInChI=1S/C15H25N5O2/c1-4-5-11(2)6-19(3)14-13-15(17-9-16-14)20(10-18-13)7-12(22)8-21/h9-12,21-22H,4-8H2,1-3H3/t11?,12-/m0/s1
InChIKeyWSVNKPACGWTYIH-KIYNQFGBSA-N
XLogP1.05
TPSA87.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[6-[methyl(2-methylpentyl)amino]purin-9-yl]propane-1,2-diol?
The IUPAC name of (2S)-3-[6-[methyl(2-methylpentyl)amino]purin-9-yl]propane-1,2-diol (CID 166322354) is (2S)-3-[6-[methyl(2-methylpentyl)amino]purin-9-yl]propane-1,2-diol.
What is the SMILES notation for (2S)-3-[6-[methyl(2-methylpentyl)amino]purin-9-yl]propane-1,2-diol?
The canonical SMILES for (2S)-3-[6-[methyl(2-methylpentyl)amino]purin-9-yl]propane-1,2-diol is CCCC(C)CN(C)c1ncnc2c1ncn2C[C@H](O)CO.
What is the InChIKey of (2S)-3-[6-[methyl(2-methylpentyl)amino]purin-9-yl]propane-1,2-diol?
The InChIKey is WSVNKPACGWTYIH-KIYNQFGBSA-N. The full InChI is InChI=1S/C15H25N5O2/c1-4-5-11(2)6-19(3)14-13-15(17-9-16-14)20(10-18-13)7-12(22)8-21/h9-12,21-22H,4-8H2,1-3H3/t11?,12-/m0/s1.
What are the key properties of (2S)-3-[6-[methyl(2-methylpentyl)amino]purin-9-yl]propane-1,2-diol?
(2S)-3-[6-[methyl(2-methylpentyl)amino]purin-9-yl]propane-1,2-diol has a molecular weight of 307.40 g/mol, XLogP of 1.05, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[6-[methyl(2-methylpentyl)amino]purin-9-yl]propane-1,2-diol is sourced from PubChem (CID 166322354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).