(2R,3R,4S,5R)-2-[6-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C18H17F4N5O4 — CID 66753892

IUPAC(2R,3R,4S,5R)-2-[6-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2cnc3c(NCc4ccc(F)c(C(F)(F)F)c4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H17F4N5O4/c19-10-2-1-8(3-9(10)18(20,21)22)4-23-15-12-16(25-6-24-15)27(7-26-12)17-14(30)13(29)11(5-28)31-17/h1-3,6-7,11,13-14,17,28-30H,4-5H2,(H,23,24,25)/t11-,13-,14-,17-/m1/s1
InChIKeyGVVFMEXCKOYKJB-LSCFUAHRSA-N
MW443.36 g/mol
LogP1.21
Rot. Bonds5

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

(2R,3R,4S,5R)-2-[6-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 66753892) has the molecular formula C18H17F4N5O4 and a molecular weight of 443.36 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[6-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID66753892
Molecular FormulaC18H17F4N5O4
Molecular Weight443.36 g/mol
Exact Mass443.12
IUPAC Name(2R,3R,4S,5R)-2-[6-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2cnc3c(NCc4ccc(F)c(C(F)(F)F)c4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H17F4N5O4/c19-10-2-1-8(3-9(10)18(20,21)22)4-23-15-12-16(25-6-24-15)27(7-26-12)17-14(30)13(29)11(5-28)31-17/h1-3,6-7,11,13-14,17,28-30H,4-5H2,(H,23,24,25)/t11-,13-,14-,17-/m1/s1
InChIKeyGVVFMEXCKOYKJB-LSCFUAHRSA-N
XLogP1.21
TPSA125.55 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.36
LogP ≤ 51.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

(3R,4S,5R)-2-[6-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 66753893
(3R,4S,5R)-2-[6-[[3-fluoro-4-(trifluoromethyl)phenyl]methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 66754107
(2R,4S,5R)-2-(hydroxymethyl)-5-[6-[[3-(trifluoromethyl)phenyl]methylamino]purin-9-yl]oxolane-3,4-diol
CID 166176931
(3S,4S,5R)-2-[6-[(3-fluorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 121399343
(3S,4S,5R)-2-[6-[[3,5-bis(trifluoromethyl)phenyl]methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 121399382
(3R,4S,5R)-2-[6-[(3,5-difluorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 66753788
(2R,3S,4R)-2-(hydroxymethyl)-5-[6-[(4-hydroxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 66754541
(2R,3S,4S)-2-(hydroxymethyl)-5-[6-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]purin-9-yl]oxolane-3,4-diol
CID 121399393
(2R,3S,4S,5R)-2-[6-[(3-chlorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 121397953
(2R,3S,4S,5R)-2-(hydroxymethyl)-5-[6-[(4-iodophenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 121397961
(2R,4S,5R)-2-(hydroxymethyl)-5-[6-[(4-methylphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 130310808
(3R,4S,5R)-2-[6-[(3,5-dichlorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46877127

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[6-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[6-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 66753892) is (2R,3R,4S,5R)-2-[6-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[6-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[6-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is OC[C@H]1O[C@@H](n2cnc3c(NCc4ccc(F)c(C(F)(F)F)c4)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-[6-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is GVVFMEXCKOYKJB-LSCFUAHRSA-N. The full InChI is InChI=1S/C18H17F4N5O4/c19-10-2-1-8(3-9(10)18(20,21)22)4-23-15-12-16(25-6-24-15)27(7-26-12)17-14(30)13(29)11(5-28)31-17/h1-3,6-7,11,13-14,17,28-30H,4-5H2,(H,23,24,25)/t11-,13-,14-,17-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[6-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[6-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 443.36 g/mol, XLogP of 1.21, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[6-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 66753892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).