2-[6-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]purin-9-yl]propane-1,3-diol

C13H17N7O3 — CID 146137169

IUPAC2-[6-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]purin-9-yl]propane-1,3-diol
SMILESCc1nc(CN(C)c2ncnc3c2ncn3C(CO)CO)no1
InChIInChI=1S/C13H17N7O3/c1-8-17-10(18-23-8)3-19(2)12-11-13(15-6-14-12)20(7-16-11)9(4-21)5-22/h6-7,9,21-22H,3-5H2,1-2H3
InChIKeyVPOSVWJSRMPRAY-UHFFFAOYSA-N
MW319.33 g/mol
LogP-0.32
Rot. Bonds6

About 2-[6-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]purin-9-yl]propane-1,3-diol

2-[6-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]purin-9-yl]propane-1,3-diol (PubChem CID 146137169) has the molecular formula C13H17N7O3 and a molecular weight of 319.33 g/mol. Its IUPAC name is 2-[6-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]purin-9-yl]propane-1,3-diol.

Molecular Properties

Compound Name2-[6-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]purin-9-yl]propane-1,3-diol
PubChem CID146137169
Molecular FormulaC13H17N7O3
Molecular Weight319.33 g/mol
Exact Mass319.14
IUPAC Name2-[6-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]purin-9-yl]propane-1,3-diol
SMILESCc1nc(CN(C)c2ncnc3c2ncn3C(CO)CO)no1
InChIInChI=1S/C13H17N7O3/c1-8-17-10(18-23-8)3-19(2)12-11-13(15-6-14-12)20(7-16-11)9(4-21)5-22/h6-7,9,21-22H,3-5H2,1-2H3
InChIKeyVPOSVWJSRMPRAY-UHFFFAOYSA-N
XLogP-0.32
TPSA126.22 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]purin-9-yl]propane-1,3-diol?
The IUPAC name of 2-[6-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]purin-9-yl]propane-1,3-diol (CID 146137169) is 2-[6-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]purin-9-yl]propane-1,3-diol.
What is the SMILES notation for 2-[6-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]purin-9-yl]propane-1,3-diol?
The canonical SMILES for 2-[6-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]purin-9-yl]propane-1,3-diol is Cc1nc(CN(C)c2ncnc3c2ncn3C(CO)CO)no1.
What is the InChIKey of 2-[6-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]purin-9-yl]propane-1,3-diol?
The InChIKey is VPOSVWJSRMPRAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N7O3/c1-8-17-10(18-23-8)3-19(2)12-11-13(15-6-14-12)20(7-16-11)9(4-21)5-22/h6-7,9,21-22H,3-5H2,1-2H3.
What are the key properties of 2-[6-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]purin-9-yl]propane-1,3-diol?
2-[6-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]purin-9-yl]propane-1,3-diol has a molecular weight of 319.33 g/mol, XLogP of -0.32, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]purin-9-yl]propane-1,3-diol is sourced from PubChem (CID 146137169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).