(2R,3R,4R,5R)-5-[6-(benzotriazol-1-yloxy)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol

C16H14FN7O4 — CID 135306153

IUPAC(2R,3R,4R,5R)-5-[6-(benzotriazol-1-yloxy)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
SMILESOC[C@H]1O[C@@H](n2cnc3c(On4nnc5ccccc54)ncnc32)[C@H](F)[C@@H]1O
InChIInChI=1S/C16H14FN7O4/c17-11-13(26)10(5-25)27-16(11)23-7-20-12-14(23)18-6-19-15(12)28-24-9-4-2-1-3-8(9)21-22-24/h1-4,6-7,10-11,13,16,25-26H,5H2/t10-,11-,13-,16-/m1/s1
InChIKeyKLKSMYVKSATHFV-QQHRNGFRSA-N
MW387.33 g/mol
LogP0.00
Rot. Bonds4

About (2R,3R,4R,5R)-5-[6-(benzotriazol-1-yloxy)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol

(2R,3R,4R,5R)-5-[6-(benzotriazol-1-yloxy)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 135306153) has the molecular formula C16H14FN7O4 and a molecular weight of 387.33 g/mol. Its IUPAC name is (2R,3R,4R,5R)-5-[6-(benzotriazol-1-yloxy)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,3R,4R,5R)-5-[6-(benzotriazol-1-yloxy)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
PubChem CID135306153
Molecular FormulaC16H14FN7O4
Molecular Weight387.33 g/mol
Exact Mass387.11
IUPAC Name(2R,3R,4R,5R)-5-[6-(benzotriazol-1-yloxy)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
SMILESOC[C@H]1O[C@@H](n2cnc3c(On4nnc5ccccc54)ncnc32)[C@H](F)[C@@H]1O
InChIInChI=1S/C16H14FN7O4/c17-11-13(26)10(5-25)27-16(11)23-7-20-12-14(23)18-6-19-15(12)28-24-9-4-2-1-3-8(9)21-22-24/h1-4,6-7,10-11,13,16,25-26H,5H2/t10-,11-,13-,16-/m1/s1
InChIKeyKLKSMYVKSATHFV-QQHRNGFRSA-N
XLogP0.00
TPSA133.23 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.33
LogP ≤ 50.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

(2R,3S,5R)-5-[6-(benzotriazol-1-yloxy)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 86643433
(4R)-4-fluoro-2-(hydroxymethyl)-5-(6-prop-2-enoxypurin-9-yl)oxolan-3-ol
CID 167072676
(3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-5-(6-prop-2-enoxypurin-9-yl)oxolan-3-ol
CID 146249834
(2R,3R,4S,5R)-5-(6-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 10517505
(2R,5R)-5-[6-(benzotriazol-1-yloxy)purin-9-yl]-2-(deuteriomethyl)oxolan-3-ol;tritiooxymethane
CID 159604733
(2R,3S,4S,5R)-5-[6-(dimethylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 144683634
N-[9-[(2R,3R,4R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 174232695
N-[9-[(2R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 66650745
N-ethyl-N-[9-[(2R,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 167387603
(2R,3S,4S,5R,6S,7R)-7-(6-aminopurin-9-yl)-6-fluoro-2-(hydroxymethyl)oxepane-3,4,5-triol
CID 58940294
(2R,3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-5-purin-9-yloxolan-3-ol
CID 56980111
(2R,3S,4R)-2-(hydroxymethyl)-5-[6-(trifluoromethyl)purin-9-yl]oxolane-3,4-diol
CID 11723503

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-5-[6-(benzotriazol-1-yloxy)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of (2R,3R,4R,5R)-5-[6-(benzotriazol-1-yloxy)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol (CID 135306153) is (2R,3R,4R,5R)-5-[6-(benzotriazol-1-yloxy)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for (2R,3R,4R,5R)-5-[6-(benzotriazol-1-yloxy)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for (2R,3R,4R,5R)-5-[6-(benzotriazol-1-yloxy)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol is OC[C@H]1O[C@@H](n2cnc3c(On4nnc5ccccc54)ncnc32)[C@H](F)[C@@H]1O.
What is the InChIKey of (2R,3R,4R,5R)-5-[6-(benzotriazol-1-yloxy)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
The InChIKey is KLKSMYVKSATHFV-QQHRNGFRSA-N. The full InChI is InChI=1S/C16H14FN7O4/c17-11-13(26)10(5-25)27-16(11)23-7-20-12-14(23)18-6-19-15(12)28-24-9-4-2-1-3-8(9)21-22-24/h1-4,6-7,10-11,13,16,25-26H,5H2/t10-,11-,13-,16-/m1/s1.
What are the key properties of (2R,3R,4R,5R)-5-[6-(benzotriazol-1-yloxy)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
(2R,3R,4R,5R)-5-[6-(benzotriazol-1-yloxy)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 387.33 g/mol, XLogP of 0.00, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-5-[6-(benzotriazol-1-yloxy)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 135306153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).