(2R,3S,4R,5R)-2-[(1R)-1-(3,4-difluorophenyl)-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol

C20H21F2N3O4 — CID 159193061

IUPAC(2R,3S,4R,5R)-2-[(1R)-1-(3,4-difluorophenyl)-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
SMILESCc1ncnc2c1ccn2[C@@H]1O[C@H]([C@](C)(O)c2ccc(F)c(F)c2)[C@@](C)(O)[C@H]1O
InChIInChI=1S/C20H21F2N3O4/c1-10-12-6-7-25(16(12)24-9-23-10)17-15(26)20(3,28)18(29-17)19(2,27)11-4-5-13(21)14(22)8-11/h4-9,15,17-18,26-28H,1-3H3/t15-,17+,18+,19+,20-/m0/s1
InChIKeyUAWJDYAKLMMYTH-FKICDVMDSA-N
MW405.40 g/mol
LogP1.93
Rot. Bonds3

About (2R,3S,4R,5R)-2-[(1R)-1-(3,4-difluorophenyl)-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol

(2R,3S,4R,5R)-2-[(1R)-1-(3,4-difluorophenyl)-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol (PubChem CID 159193061) has the molecular formula C20H21F2N3O4 and a molecular weight of 405.40 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-[(1R)-1-(3,4-difluorophenyl)-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-[(1R)-1-(3,4-difluorophenyl)-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
PubChem CID159193061
Molecular FormulaC20H21F2N3O4
Molecular Weight405.40 g/mol
Exact Mass405.15
IUPAC Name(2R,3S,4R,5R)-2-[(1R)-1-(3,4-difluorophenyl)-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
SMILESCc1ncnc2c1ccn2[C@@H]1O[C@H]([C@](C)(O)c2ccc(F)c(F)c2)[C@@](C)(O)[C@H]1O
InChIInChI=1S/C20H21F2N3O4/c1-10-12-6-7-25(16(12)24-9-23-10)17-15(26)20(3,28)18(29-17)19(2,27)11-4-5-13(21)14(22)8-11/h4-9,15,17-18,26-28H,1-3H3/t15-,17+,18+,19+,20-/m0/s1
InChIKeyUAWJDYAKLMMYTH-FKICDVMDSA-N
XLogP1.93
TPSA100.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.40
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2R,3S,4R,5R)-2-[(1R)-1-(3,4-difluorophenyl)-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol with MolForge

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Related Compounds

(2S,3S,4R,5R)-2-[(1R)-1-(3,4-difluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 122496783
2-[1-(4-chloro-3-fluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 122496833
2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[1-(3,4-difluorophenyl)-1-hydroxyethyl]oxolane-3,4-diol
CID 139538548
(2S,3S,4R,5R)-2-[(1R)-1-[2-(aminomethyl)-4,5-difluorophenyl]-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 135318284
(2R,3S,4R,5R)-2-[(1R)-1-[3-(difluoromethyl)-5-fluorophenyl]-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(S)-[4-(difluoromethyl)-2-pyridinyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-[4-(difluoromethyl)-2-pyridinyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-hydroxy(5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(S)-hydroxy(5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 161239216
2-[amino-(3,4-difluorophenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 122496916
(2R,3S,4R,5R)-2-[(R)-[3-(difluoromethyl)phenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 160857685
[(3aR,4R,6S,6aS)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(3,4-difluorophenyl)methanone
CID 122482710
(2R,3S,4R,5R)-2-[(R)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 137479755
(2R,3S,4R,5R)-2-[1-[3-(difluoromethyl)-5-fluorophenyl]ethenyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1R)-1-[3-(difluoromethyl)-5-fluorophenyl]ethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1S)-1-[2-(difluoromethyl)-4-pyridinyl]-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1R)-1-[2-(difluoromethyl)-4-pyridinyl]-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1R)-1-[4-(difluoromethyl)-2-pyridinyl]-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1R)-1-[5-(difluoromethyl)-3-pyridinyl]-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 158490894
(2R,3S,4R,5R)-2-[(1R)-1-[3-(difluoromethyl)-4-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl]ethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1S)-1-[3-(difluoromethyl)-4-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl]ethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 161417414
(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[[4-fluoro-3-(trifluoromethyl)phenyl]-hydroxymethyl]-3-methyloxolane-3,4-diol
CID 137479677

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-[(1R)-1-(3,4-difluorophenyl)-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R)-2-[(1R)-1-(3,4-difluorophenyl)-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol (CID 159193061) is (2R,3S,4R,5R)-2-[(1R)-1-(3,4-difluorophenyl)-1-hydroxyethyl]-3-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-[(1R)-1-(3,4-difluorophenyl)-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-2-[(1R)-1-(3,4-difluorophenyl)-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol is Cc1ncnc2c1ccn2[C@@H]1O[C@H]([C@](C)(O)c2ccc(F)c(F)c2)[C@@](C)(O)[C@H]1O.
What is the InChIKey of (2R,3S,4R,5R)-2-[(1R)-1-(3,4-difluorophenyl)-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
The InChIKey is UAWJDYAKLMMYTH-FKICDVMDSA-N. The full InChI is InChI=1S/C20H21F2N3O4/c1-10-12-6-7-25(16(12)24-9-23-10)17-15(26)20(3,28)18(29-17)19(2,27)11-4-5-13(21)14(22)8-11/h4-9,15,17-18,26-28H,1-3H3/t15-,17+,18+,19+,20-/m0/s1.
What are the key properties of (2R,3S,4R,5R)-2-[(1R)-1-(3,4-difluorophenyl)-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
(2R,3S,4R,5R)-2-[(1R)-1-(3,4-difluorophenyl)-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol has a molecular weight of 405.40 g/mol, XLogP of 1.93, 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-[(1R)-1-(3,4-difluorophenyl)-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol is sourced from PubChem (CID 159193061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).