7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(trifluoromethyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one

C12H12F3N3O5 — CID 136985320

IUPAC7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(trifluoromethyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]cnc2c1c(C(F)(F)F)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C12H12F3N3O5/c13-12(14,15)4-1-18(9-6(4)10(22)17-3-16-9)11-8(21)7(20)5(2-19)23-11/h1,3,5,7-8,11,19-21H,2H2,(H,16,17,22)/t5-,7-,8-,11-/m1/s1
InChIKeyRVNZKGAWOCXFEK-IOSLPCCCSA-N
MW335.24 g/mol
LogP-0.65
Rot. Bonds2

About 7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(trifluoromethyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one

7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(trifluoromethyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 136985320) has the molecular formula C12H12F3N3O5 and a molecular weight of 335.24 g/mol. Its IUPAC name is 7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(trifluoromethyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(trifluoromethyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID136985320
Molecular FormulaC12H12F3N3O5
Molecular Weight335.24 g/mol
Exact Mass335.07
IUPAC Name7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(trifluoromethyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]cnc2c1c(C(F)(F)F)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C12H12F3N3O5/c13-12(14,15)4-1-18(9-6(4)10(22)17-3-16-9)11-8(21)7(20)5(2-19)23-11/h1,3,5,7-8,11,19-21H,2H2,(H,16,17,22)/t5-,7-,8-,11-/m1/s1
InChIKeyRVNZKGAWOCXFEK-IOSLPCCCSA-N
XLogP-0.65
TPSA120.60 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.24
LogP ≤ 5-0.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(trifluoromethyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

7-Pentofuranosyl-7h-pyrrolo[2,3-d]pyrimidin-4-ol
CID 135454041
7-Deazainosine
CID 135407853
Queuosine
CID 135540987
Jaspamycin
CID 136670059
4-amino-7-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 9966474
2-amino-7-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 135406905
2-amino-7-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxy-tetrahydrofuran-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 135482132
7-((2R,3r,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-5-fluoro-3h-pyrrolo[2,3-d]pyrimidin-4(7h)-one
CID 135741933
Cadeguomycin
CID 135401030
7-Deazaguanosine
CID 135410907
2-amino-5-bromo-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 135508060
5-bromo-7-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 138579626

Frequently Asked Questions

What is the IUPAC name of 7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(trifluoromethyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(trifluoromethyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one (CID 136985320) is 7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(trifluoromethyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(trifluoromethyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(trifluoromethyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one is O=c1[nH]cnc2c1c(C(F)(F)F)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of 7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(trifluoromethyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is RVNZKGAWOCXFEK-IOSLPCCCSA-N. The full InChI is InChI=1S/C12H12F3N3O5/c13-12(14,15)4-1-18(9-6(4)10(22)17-3-16-9)11-8(21)7(20)5(2-19)23-11/h1,3,5,7-8,11,19-21H,2H2,(H,16,17,22)/t5-,7-,8-,11-/m1/s1.
What are the key properties of 7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(trifluoromethyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one?
7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(trifluoromethyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 335.24 g/mol, XLogP of -0.65, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(trifluoromethyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 136985320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).