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

C19H20F3N5O4 — CID 11611903

IUPAC(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[2-(2-phenylethylamino)-6-(trifluoromethyl)purin-9-yl]oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2cnc3c(C(F)(F)F)nc(NCCc4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C19H20F3N5O4/c20-19(21,22)15-12-16(26-18(25-15)23-7-6-10-4-2-1-3-5-10)27(9-24-12)17-14(30)13(29)11(8-28)31-17/h1-5,9,11,13-14,17,28-30H,6-8H2,(H,23,25,26)/t11-,13-,14-,17-/m1/s1
InChIKeyUKMBHSMWAQUBRZ-LSCFUAHRSA-N
MW439.39 g/mol
LogP1.11
Rot. Bonds6

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

(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[2-(2-phenylethylamino)-6-(trifluoromethyl)purin-9-yl]oxolane-3,4-diol (PubChem CID 11611903) has the molecular formula C19H20F3N5O4 and a molecular weight of 439.39 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[2-(2-phenylethylamino)-6-(trifluoromethyl)purin-9-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[2-(2-phenylethylamino)-6-(trifluoromethyl)purin-9-yl]oxolane-3,4-diol
PubChem CID11611903
Molecular FormulaC19H20F3N5O4
Molecular Weight439.39 g/mol
Exact Mass439.15
IUPAC Name(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[2-(2-phenylethylamino)-6-(trifluoromethyl)purin-9-yl]oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2cnc3c(C(F)(F)F)nc(NCCc4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C19H20F3N5O4/c20-19(21,22)15-12-16(26-18(25-15)23-7-6-10-4-2-1-3-5-10)27(9-24-12)17-14(30)13(29)11(8-28)31-17/h1-5,9,11,13-14,17,28-30H,6-8H2,(H,23,25,26)/t11-,13-,14-,17-/m1/s1
InChIKeyUKMBHSMWAQUBRZ-LSCFUAHRSA-N
XLogP1.11
TPSA125.55 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.39
LogP ≤ 51.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[2-(2-phenylethylamino)-6-(trifluoromethyl)purin-9-yl]oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[2-(2-phenylethylamino)-6-(trifluoromethyl)purin-9-yl]oxolane-3,4-diol (CID 11611903) is (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[2-(2-phenylethylamino)-6-(trifluoromethyl)purin-9-yl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[2-(2-phenylethylamino)-6-(trifluoromethyl)purin-9-yl]oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[2-(2-phenylethylamino)-6-(trifluoromethyl)purin-9-yl]oxolane-3,4-diol is OC[C@H]1O[C@@H](n2cnc3c(C(F)(F)F)nc(NCCc4ccccc4)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[2-(2-phenylethylamino)-6-(trifluoromethyl)purin-9-yl]oxolane-3,4-diol?
The InChIKey is UKMBHSMWAQUBRZ-LSCFUAHRSA-N. The full InChI is InChI=1S/C19H20F3N5O4/c20-19(21,22)15-12-16(26-18(25-15)23-7-6-10-4-2-1-3-5-10)27(9-24-12)17-14(30)13(29)11(8-28)31-17/h1-5,9,11,13-14,17,28-30H,6-8H2,(H,23,25,26)/t11-,13-,14-,17-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[2-(2-phenylethylamino)-6-(trifluoromethyl)purin-9-yl]oxolane-3,4-diol?
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[2-(2-phenylethylamino)-6-(trifluoromethyl)purin-9-yl]oxolane-3,4-diol has a molecular weight of 439.39 g/mol, XLogP of 1.11, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[2-(2-phenylethylamino)-6-(trifluoromethyl)purin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 11611903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).