2-[2-(2-amino-6-methoxypurin-9-yl)ethyl]propane-1,3-diol

C11H17N5O3 — CID 515113

IUPAC2-[2-(2-amino-6-methoxypurin-9-yl)ethyl]propane-1,3-diol
SMILESCOc1nc(N)nc2c1ncn2CCC(CO)CO
InChIInChI=1S/C11H17N5O3/c1-19-10-8-9(14-11(12)15-10)16(6-13-8)3-2-7(4-17)5-18/h6-7,17-18H,2-5H2,1H3,(H2,12,14,15)
InChIKeyJSFLQOQEWLPOPH-UHFFFAOYSA-N
MW267.29 g/mol
LogP-0.59
Rot. Bonds6

About 2-[2-(2-amino-6-methoxypurin-9-yl)ethyl]propane-1,3-diol

2-[2-(2-amino-6-methoxypurin-9-yl)ethyl]propane-1,3-diol (PubChem CID 515113) has the molecular formula C11H17N5O3 and a molecular weight of 267.29 g/mol. Its IUPAC name is 2-[2-(2-amino-6-methoxypurin-9-yl)ethyl]propane-1,3-diol.

Molecular Properties

Compound Name2-[2-(2-amino-6-methoxypurin-9-yl)ethyl]propane-1,3-diol
PubChem CID515113
Molecular FormulaC11H17N5O3
Molecular Weight267.29 g/mol
Exact Mass267.13
IUPAC Name2-[2-(2-amino-6-methoxypurin-9-yl)ethyl]propane-1,3-diol
SMILESCOc1nc(N)nc2c1ncn2CCC(CO)CO
InChIInChI=1S/C11H17N5O3/c1-19-10-8-9(14-11(12)15-10)16(6-13-8)3-2-7(4-17)5-18/h6-7,17-18H,2-5H2,1H3,(H2,12,14,15)
InChIKeyJSFLQOQEWLPOPH-UHFFFAOYSA-N
XLogP-0.59
TPSA119.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 5-0.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-amino-6-methoxypurin-9-yl)ethyl]propane-1,3-diol?
The IUPAC name of 2-[2-(2-amino-6-methoxypurin-9-yl)ethyl]propane-1,3-diol (CID 515113) is 2-[2-(2-amino-6-methoxypurin-9-yl)ethyl]propane-1,3-diol.
What is the SMILES notation for 2-[2-(2-amino-6-methoxypurin-9-yl)ethyl]propane-1,3-diol?
The canonical SMILES for 2-[2-(2-amino-6-methoxypurin-9-yl)ethyl]propane-1,3-diol is COc1nc(N)nc2c1ncn2CCC(CO)CO.
What is the InChIKey of 2-[2-(2-amino-6-methoxypurin-9-yl)ethyl]propane-1,3-diol?
The InChIKey is JSFLQOQEWLPOPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O3/c1-19-10-8-9(14-11(12)15-10)16(6-13-8)3-2-7(4-17)5-18/h6-7,17-18H,2-5H2,1H3,(H2,12,14,15).
What are the key properties of 2-[2-(2-amino-6-methoxypurin-9-yl)ethyl]propane-1,3-diol?
2-[2-(2-amino-6-methoxypurin-9-yl)ethyl]propane-1,3-diol has a molecular weight of 267.29 g/mol, XLogP of -0.59, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-amino-6-methoxypurin-9-yl)ethyl]propane-1,3-diol is sourced from PubChem (CID 515113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).