(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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Related Compounds

1-amino-3-[6-(dimethylamino)purin-9-yl]propan-2-ol;hydrochloride
CID 54600646
(2S)-3-[6-(3-propan-2-ylpyrrolidin-1-yl)purin-9-yl]propane-1,2-diol
CID 167819885
3-[6-(dimethylamino)purin-9-yl]-2-hydroxypropanoic acid
CID 11230471
disodium;1-[6-(dimethylamino)purin-9-yl]-3-(phosphonatomethoxy)propan-2-ol
CID 11314841
(2R,3R)-4-[6-(diethylamino)purin-9-yl]-2,3-dihydroxybutanoic acid
CID 154099172
2-[6-[methyl(pent-4-yn-2-yl)amino]purin-9-yl]-1-phenylethanol
CID 166322803
(2S)-3-[6-[(1S,4S)-5-cyclopropyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]purin-9-yl]propane-1,2-diol
CID 166322344
5-[6-(dimethylamino)purin-9-yl]pent-3-yn-1-ol
CID 18687077
N-benzyl-9-ethyl-N-methylpurin-6-amine
CID 163348599
anisole;methanol;9-[(2S)-2-methylpentyl]purin-6-amine
CID 145348802
(2S)-1-ethoxy-3-[6-(propan-2-ylamino)purin-9-yl]propan-2-ol
CID 99839843
N,N'-dimethyl-N,N'-bis(9-methylpurin-6-yl)ethane-1,2-diamine
CID 71429474

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).