(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

C20H21F2N3O4 — CID 160857685

IUPAC(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
SMILESCc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2cccc(C(F)F)c2)[C@@](C)(O)[C@H]1O
InChIInChI=1S/C20H21F2N3O4/c1-10-13-6-7-25(18(13)24-9-23-10)19-15(27)20(2,28)16(29-19)14(26)11-4-3-5-12(8-11)17(21)22/h3-9,14-17,19,26-28H,1-2H3/t14-,15+,16-,19-,20+/m1/s1
InChIKeyDIEVCAQHDCODPW-YMBUTIGBSA-N
MW405.40 g/mol
LogP2.42
Rot. Bonds4

About (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

(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 (PubChem CID 160857685) has the molecular formula C20H21F2N3O4 and a molecular weight of 405.40 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID160857685
Molecular FormulaC20H21F2N3O4
Molecular Weight405.40 g/mol
Exact Mass405.15
IUPAC Name(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
SMILESCc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2cccc(C(F)F)c2)[C@@](C)(O)[C@H]1O
InChIInChI=1S/C20H21F2N3O4/c1-10-13-6-7-25(18(13)24-9-23-10)19-15(27)20(2,28)16(29-19)14(26)11-4-3-5-12(8-11)17(21)22/h3-9,14-17,19,26-28H,1-2H3/t14-,15+,16-,19-,20+/m1/s1
InChIKeyDIEVCAQHDCODPW-YMBUTIGBSA-N
XLogP2.42
TPSA100.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.40
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(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-[(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)-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-[(1S)-1-(1,2,3,4-tetrahydroisoquinolin-8-yl)ethyl]oxolane-3,4-diol
CID 146347139
(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
(2R,3S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-[[3-(difluoromethyl)-2,5-difluorophenyl]-hydroxymethyl]-3-methyloxolane-3,4-diol
CID 146347145
(2R,3S,4R,5R)-2-[(3-fluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 139519001
(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(S)-hydroxy-(2-methylphenyl)methyl]-3-methyloxolane-3,4-diol
CID 161416049
(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(R)-(2,3-difluorophenyl)-hydroxymethyl]-3-methyloxolane-3,4-diol
CID 161339467
(2R,3S,4R,5R)-2-[(3,4-dichlorophenyl)-hydroxymethyl]-5-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3-methyloxolane-3,4-diol
CID 137479651
(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
(2R,3S,4R,5R)-2-[(4-chlorophenyl)-hydroxymethyl]-5-[4-(hydroxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3-methyloxolane-3,4-diol;hydrochloride
CID 137479691
(2R,3S,4R,5R)-2-[(R)-(4-chloro-3-fluorophenyl)-hydroxymethyl]-5-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3-methyloxolane-3,4-diol
CID 137479724

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2cccc(C(F)F)c2)[C@@](C)(O)[C@H]1O.
What is the InChIKey of (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?
The InChIKey is DIEVCAQHDCODPW-YMBUTIGBSA-N. The full InChI is InChI=1S/C20H21F2N3O4/c1-10-13-6-7-25(18(13)24-9-23-10)19-15(27)20(2,28)16(29-19)14(26)11-4-3-5-12(8-11)17(21)22/h3-9,14-17,19,26-28H,1-2H3/t14-,15+,16-,19-,20+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 405.40 g/mol, XLogP of 2.42, 4 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)-[3-(difluoromethyl)phenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol is sourced from PubChem (CID 160857685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).