(2R,3R,4R,5R,6S)-2-[2,6-bis(trifluoromethyl)purin-9-yl]-6-methyloxane-3,4,5-triol

C13H12F6N4O4 — CID 53243534

IUPAC(2R,3R,4R,5R,6S)-2-[2,6-bis(trifluoromethyl)purin-9-yl]-6-methyloxane-3,4,5-triol
SMILESC[C@@H]1O[C@@H](n2cnc3c(C(F)(F)F)nc(C(F)(F)F)nc32)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C13H12F6N4O4/c1-3-5(24)6(25)7(26)10(27-3)23-2-20-4-8(12(14,15)16)21-11(13(17,18)19)22-9(4)23/h2-3,5-7,10,24-26H,1H3/t3-,5-,6+,7+,10+/m0/s1
InChIKeyDGOZFOLXLMZHBQ-MOQPINPBSA-N
MW402.25 g/mol
LogP0.86
Rot. Bonds1

About (2R,3R,4R,5R,6S)-2-[2,6-bis(trifluoromethyl)purin-9-yl]-6-methyloxane-3,4,5-triol

(2R,3R,4R,5R,6S)-2-[2,6-bis(trifluoromethyl)purin-9-yl]-6-methyloxane-3,4,5-triol (PubChem CID 53243534) has the molecular formula C13H12F6N4O4 and a molecular weight of 402.25 g/mol. Its IUPAC name is (2R,3R,4R,5R,6S)-2-[2,6-bis(trifluoromethyl)purin-9-yl]-6-methyloxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4R,5R,6S)-2-[2,6-bis(trifluoromethyl)purin-9-yl]-6-methyloxane-3,4,5-triol
PubChem CID53243534
Molecular FormulaC13H12F6N4O4
Molecular Weight402.25 g/mol
Exact Mass402.08
IUPAC Name(2R,3R,4R,5R,6S)-2-[2,6-bis(trifluoromethyl)purin-9-yl]-6-methyloxane-3,4,5-triol
SMILESC[C@@H]1O[C@@H](n2cnc3c(C(F)(F)F)nc(C(F)(F)F)nc32)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C13H12F6N4O4/c1-3-5(24)6(25)7(26)10(27-3)23-2-20-4-8(12(14,15)16)21-11(13(17,18)19)22-9(4)23/h2-3,5-7,10,24-26H,1H3/t3-,5-,6+,7+,10+/m0/s1
InChIKeyDGOZFOLXLMZHBQ-MOQPINPBSA-N
XLogP0.86
TPSA113.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.25
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2R,3R,4R,5R,6S)-2-[2,6-bis(trifluoromethyl)purin-9-yl]-6-methyloxane-3,4,5-triol with MolForge

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Related Compounds

(2R,3R,4S,5S,6R)-2-methyl-6-(6-methylpurin-9-yl)oxane-3,4,5-triol
CID 46181794
(2R,5R)-2-(6-amino-2-chloropurin-9-yl)-5-methyloxolane-3,4-diol
CID 87672546
(3R,4S,5R)-2-(6-amino-2-chloropurin-9-yl)-5-methyloxolane-3,4-diol
CID 134235464
(2R,3R,4S,5R)-2-(6-amino-2-chloropurin-9-yl)-5-methyloxolane-3,4-diol
CID 10039594
(2R,3R,4R,5R,6S)-2-(6-aminopurin-9-yl)-6-methyloxane-3,4,5-triol
CID 54068544
6-amino-9-[(3R,4S)-3,4-dihydroxy-5-methyloxolan-2-yl]-1H-purine-2-thione
CID 142449233
(2S,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-methyloxolane-3,4-diol
CID 676784
9-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]-1H-purin-6-one
CID 136842745
methane;(2R,4S,5R)-2-methyl-5-(6-methyl-2-propylpurin-9-yl)oxolane-3,4-diol
CID 160881983
(2R,3S,4R)-2-(hydroxymethyl)-5-[6-(trifluoromethyl)purin-9-yl]oxolane-3,4-diol
CID 11723503
(2R,3S,4R)-2-(hydroxymethyl)-5-[2-(4-hydroxypiperidin-1-yl)-6-(trifluoromethyl)purin-9-yl]oxolane-3,4-diol
CID 11582494
(2R,3R,4S,5R)-2-[2-chloro-6-(cyclohexylamino)purin-9-yl]-5-methyloxolane-3,4-diol
CID 123459767

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R,6S)-2-[2,6-bis(trifluoromethyl)purin-9-yl]-6-methyloxane-3,4,5-triol?
The IUPAC name of (2R,3R,4R,5R,6S)-2-[2,6-bis(trifluoromethyl)purin-9-yl]-6-methyloxane-3,4,5-triol (CID 53243534) is (2R,3R,4R,5R,6S)-2-[2,6-bis(trifluoromethyl)purin-9-yl]-6-methyloxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4R,5R,6S)-2-[2,6-bis(trifluoromethyl)purin-9-yl]-6-methyloxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4R,5R,6S)-2-[2,6-bis(trifluoromethyl)purin-9-yl]-6-methyloxane-3,4,5-triol is C[C@@H]1O[C@@H](n2cnc3c(C(F)(F)F)nc(C(F)(F)F)nc32)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4R,5R,6S)-2-[2,6-bis(trifluoromethyl)purin-9-yl]-6-methyloxane-3,4,5-triol?
The InChIKey is DGOZFOLXLMZHBQ-MOQPINPBSA-N. The full InChI is InChI=1S/C13H12F6N4O4/c1-3-5(24)6(25)7(26)10(27-3)23-2-20-4-8(12(14,15)16)21-11(13(17,18)19)22-9(4)23/h2-3,5-7,10,24-26H,1H3/t3-,5-,6+,7+,10+/m0/s1.
What are the key properties of (2R,3R,4R,5R,6S)-2-[2,6-bis(trifluoromethyl)purin-9-yl]-6-methyloxane-3,4,5-triol?
(2R,3R,4R,5R,6S)-2-[2,6-bis(trifluoromethyl)purin-9-yl]-6-methyloxane-3,4,5-triol has a molecular weight of 402.25 g/mol, XLogP of 0.86, 1 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R,6S)-2-[2,6-bis(trifluoromethyl)purin-9-yl]-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 53243534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).