(3R,4S,5R)-2-[6-(3-fluoroanilino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C16H16FN5O4 — CID 46876290

IUPAC(3R,4S,5R)-2-[6-(3-fluoroanilino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1OC(n2cnc3c(Nc4cccc(F)c4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H16FN5O4/c17-8-2-1-3-9(4-8)21-14-11-15(19-6-18-14)22(7-20-11)16-13(25)12(24)10(5-23)26-16/h1-4,6-7,10,12-13,16,23-25H,5H2,(H,18,19,21)/t10-,12-,13-,16?/m1/s1
InChIKeyCGBXXQWVMLPKMU-AARXTDBFSA-N
MW361.33 g/mol
LogP0.32
Rot. Bonds4

About (3R,4S,5R)-2-[6-(3-fluoroanilino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(3R,4S,5R)-2-[6-(3-fluoroanilino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 46876290) has the molecular formula C16H16FN5O4 and a molecular weight of 361.33 g/mol. Its IUPAC name is (3R,4S,5R)-2-[6-(3-fluoroanilino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(3R,4S,5R)-2-[6-(3-fluoroanilino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID46876290
Molecular FormulaC16H16FN5O4
Molecular Weight361.33 g/mol
Exact Mass361.12
IUPAC Name(3R,4S,5R)-2-[6-(3-fluoroanilino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1OC(n2cnc3c(Nc4cccc(F)c4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H16FN5O4/c17-8-2-1-3-9(4-8)21-14-11-15(19-6-18-14)22(7-20-11)16-13(25)12(24)10(5-23)26-16/h1-4,6-7,10,12-13,16,23-25H,5H2,(H,18,19,21)/t10-,12-,13-,16?/m1/s1
InChIKeyCGBXXQWVMLPKMU-AARXTDBFSA-N
XLogP0.32
TPSA125.55 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.33
LogP ≤ 50.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-2-[6-(3-fluoroanilino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (3R,4S,5R)-2-[6-(3-fluoroanilino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 46876290) is (3R,4S,5R)-2-[6-(3-fluoroanilino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (3R,4S,5R)-2-[6-(3-fluoroanilino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (3R,4S,5R)-2-[6-(3-fluoroanilino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is OC[C@H]1OC(n2cnc3c(Nc4cccc(F)c4)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (3R,4S,5R)-2-[6-(3-fluoroanilino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is CGBXXQWVMLPKMU-AARXTDBFSA-N. The full InChI is InChI=1S/C16H16FN5O4/c17-8-2-1-3-9(4-8)21-14-11-15(19-6-18-14)22(7-20-11)16-13(25)12(24)10(5-23)26-16/h1-4,6-7,10,12-13,16,23-25H,5H2,(H,18,19,21)/t10-,12-,13-,16?/m1/s1.
What are the key properties of (3R,4S,5R)-2-[6-(3-fluoroanilino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(3R,4S,5R)-2-[6-(3-fluoroanilino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 361.33 g/mol, XLogP of 0.32, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-2-[6-(3-fluoroanilino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 46876290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).