(2R,3S,4R,5R)-2-[(R)-hydroxy-[3-(trifluoromethyl)phenyl]methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol

C19H18F3N3O4 — CID 122496931

IUPAC(2R,3S,4R,5R)-2-[(R)-hydroxy-[3-(trifluoromethyl)phenyl]methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
SMILESCc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2cccc(C(F)(F)F)c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H18F3N3O4/c1-9-12-5-6-25(17(12)24-8-23-9)18-15(28)14(27)16(29-18)13(26)10-3-2-4-11(7-10)19(20,21)22/h2-8,13-16,18,26-28H,1H3/t13-,14+,15-,16-,18-/m1/s1
InChIKeyWNGZPIOXKRMXPJ-ORDFZIBCSA-N
MW409.36 g/mol
LogP2.11
Rot. Bonds3

About (2R,3S,4R,5R)-2-[(R)-hydroxy-[3-(trifluoromethyl)phenyl]methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol

(2R,3S,4R,5R)-2-[(R)-hydroxy-[3-(trifluoromethyl)phenyl]methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol (PubChem CID 122496931) has the molecular formula C19H18F3N3O4 and a molecular weight of 409.36 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-[(R)-hydroxy-[3-(trifluoromethyl)phenyl]methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-[(R)-hydroxy-[3-(trifluoromethyl)phenyl]methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
PubChem CID122496931
Molecular FormulaC19H18F3N3O4
Molecular Weight409.36 g/mol
Exact Mass409.12
IUPAC Name(2R,3S,4R,5R)-2-[(R)-hydroxy-[3-(trifluoromethyl)phenyl]methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
SMILESCc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2cccc(C(F)(F)F)c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H18F3N3O4/c1-9-12-5-6-25(17(12)24-8-23-9)18-15(28)14(27)16(29-18)13(26)10-3-2-4-11(7-10)19(20,21)22/h2-8,13-16,18,26-28H,1H3/t13-,14+,15-,16-,18-/m1/s1
InChIKeyWNGZPIOXKRMXPJ-ORDFZIBCSA-N
XLogP2.11
TPSA100.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.36
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2R,3S,4R,5R)-2-[(R)-hydroxy-[3-(trifluoromethyl)phenyl]methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-[(R)-hydroxy-[3-(trifluoromethyl)phenyl]methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R)-2-[(R)-hydroxy-[3-(trifluoromethyl)phenyl]methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol (CID 122496931) is (2R,3S,4R,5R)-2-[(R)-hydroxy-[3-(trifluoromethyl)phenyl]methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R)-2-[(R)-hydroxy-[3-(trifluoromethyl)phenyl]methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-2-[(R)-hydroxy-[3-(trifluoromethyl)phenyl]methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol is Cc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2cccc(C(F)(F)F)c2)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3S,4R,5R)-2-[(R)-hydroxy-[3-(trifluoromethyl)phenyl]methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
The InChIKey is WNGZPIOXKRMXPJ-ORDFZIBCSA-N. The full InChI is InChI=1S/C19H18F3N3O4/c1-9-12-5-6-25(17(12)24-8-23-9)18-15(28)14(27)16(29-18)13(26)10-3-2-4-11(7-10)19(20,21)22/h2-8,13-16,18,26-28H,1H3/t13-,14+,15-,16-,18-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2-[(R)-hydroxy-[3-(trifluoromethyl)phenyl]methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
(2R,3S,4R,5R)-2-[(R)-hydroxy-[3-(trifluoromethyl)phenyl]methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol has a molecular weight of 409.36 g/mol, XLogP of 2.11, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-[(R)-hydroxy-[3-(trifluoromethyl)phenyl]methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol is sourced from PubChem (CID 122496931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).