2-[(6-ethoxy-2-methylpurin-9-yl)methoxy]-4-fluoropentane-1,3-diol

C14H21FN4O4 — CID 123531570

IUPAC2-[(6-ethoxy-2-methylpurin-9-yl)methoxy]-4-fluoropentane-1,3-diol
SMILESCCOc1nc(C)nc2c1ncn2COC(CO)C(O)C(C)F
InChIInChI=1S/C14H21FN4O4/c1-4-22-14-11-13(17-9(3)18-14)19(6-16-11)7-23-10(5-20)12(21)8(2)15/h6,8,10,12,20-21H,4-5,7H2,1-3H3
InChIKeyPWQMXXTXNNHRLN-UHFFFAOYSA-N
MW328.34 g/mol
LogP0.59
Rot. Bonds8

About 2-[(6-ethoxy-2-methylpurin-9-yl)methoxy]-4-fluoropentane-1,3-diol

2-[(6-ethoxy-2-methylpurin-9-yl)methoxy]-4-fluoropentane-1,3-diol (PubChem CID 123531570) has the molecular formula C14H21FN4O4 and a molecular weight of 328.34 g/mol. Its IUPAC name is 2-[(6-ethoxy-2-methylpurin-9-yl)methoxy]-4-fluoropentane-1,3-diol.

Molecular Properties

Compound Name2-[(6-ethoxy-2-methylpurin-9-yl)methoxy]-4-fluoropentane-1,3-diol
PubChem CID123531570
Molecular FormulaC14H21FN4O4
Molecular Weight328.34 g/mol
Exact Mass328.15
IUPAC Name2-[(6-ethoxy-2-methylpurin-9-yl)methoxy]-4-fluoropentane-1,3-diol
SMILESCCOc1nc(C)nc2c1ncn2COC(CO)C(O)C(C)F
InChIInChI=1S/C14H21FN4O4/c1-4-22-14-11-13(17-9(3)18-14)19(6-16-11)7-23-10(5-20)12(21)8(2)15/h6,8,10,12,20-21H,4-5,7H2,1-3H3
InChIKeyPWQMXXTXNNHRLN-UHFFFAOYSA-N
XLogP0.59
TPSA102.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.34
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-ethoxy-2-methylpurin-9-yl)methoxy]-4-fluoropentane-1,3-diol?
The IUPAC name of 2-[(6-ethoxy-2-methylpurin-9-yl)methoxy]-4-fluoropentane-1,3-diol (CID 123531570) is 2-[(6-ethoxy-2-methylpurin-9-yl)methoxy]-4-fluoropentane-1,3-diol.
What is the SMILES notation for 2-[(6-ethoxy-2-methylpurin-9-yl)methoxy]-4-fluoropentane-1,3-diol?
The canonical SMILES for 2-[(6-ethoxy-2-methylpurin-9-yl)methoxy]-4-fluoropentane-1,3-diol is CCOc1nc(C)nc2c1ncn2COC(CO)C(O)C(C)F.
What is the InChIKey of 2-[(6-ethoxy-2-methylpurin-9-yl)methoxy]-4-fluoropentane-1,3-diol?
The InChIKey is PWQMXXTXNNHRLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN4O4/c1-4-22-14-11-13(17-9(3)18-14)19(6-16-11)7-23-10(5-20)12(21)8(2)15/h6,8,10,12,20-21H,4-5,7H2,1-3H3.
What are the key properties of 2-[(6-ethoxy-2-methylpurin-9-yl)methoxy]-4-fluoropentane-1,3-diol?
2-[(6-ethoxy-2-methylpurin-9-yl)methoxy]-4-fluoropentane-1,3-diol has a molecular weight of 328.34 g/mol, XLogP of 0.59, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-ethoxy-2-methylpurin-9-yl)methoxy]-4-fluoropentane-1,3-diol is sourced from PubChem (CID 123531570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).