(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

C19H19F2N3O4 — CID 122496783

IUPAC(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
SMILESCc1ncnc2c1ccn2[C@@H]1O[C@H]([C@](C)(O)c2ccc(F)c(F)c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H19F2N3O4/c1-9-11-5-6-24(17(11)23-8-22-9)18-15(26)14(25)16(28-18)19(2,27)10-3-4-12(20)13(21)7-10/h3-8,14-16,18,25-27H,1-2H3/t14-,15+,16-,18+,19+/m0/s1
InChIKeyVNSYOAOQQHXMIS-HRAJDOBDSA-N
MW391.37 g/mol
LogP1.54
Rot. Bonds3

About (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

(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 (PubChem CID 122496783) has the molecular formula C19H19F2N3O4 and a molecular weight of 391.37 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID122496783
Molecular FormulaC19H19F2N3O4
Molecular Weight391.37 g/mol
Exact Mass391.13
IUPAC Name(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
SMILESCc1ncnc2c1ccn2[C@@H]1O[C@H]([C@](C)(O)c2ccc(F)c(F)c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H19F2N3O4/c1-9-11-5-6-24(17(11)23-8-22-9)18-15(26)14(25)16(28-18)19(2,27)10-3-4-12(20)13(21)7-10/h3-8,14-16,18,25-27H,1-2H3/t14-,15+,16-,18+,19+/m0/s1
InChIKeyVNSYOAOQQHXMIS-HRAJDOBDSA-N
XLogP1.54
TPSA100.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.37
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

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-(3,4-difluorophenyl)-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 159193061
2-[amino-(3,4-difluorophenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 122496916
(2S,3S,4R,5R)-2-[1-(3,4-dichlorophenyl)-1-hydroxyethyl]-5-[4-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
CID 135316673
(2S,3S,4R,5R)-2-[(1R)-1-(3,4-dichlorophenyl)-1-hydroxyethyl]-5-[4-(ethoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
CID 135307510
(2R,3S,4R,5R)-2-[(4-fluoro-3-methylphenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 139519011
(2R,3S,4R,5R)-2-[(R)-(3-chloro-4-fluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 122496932
(2R,3S,4R,5R)-2-[(3-fluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 139519001
(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(3,4-difluorophenyl)-hydroxymethyl]oxolane-3,4-diol
CID 122669398
2-[cyclopropyl(hydroxy)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 139538535

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ncnc2c1ccn2[C@@H]1O[C@H]([C@](C)(O)c2ccc(F)c(F)c2)[C@@H](O)[C@H]1O.
What is the InChIKey of (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?
The InChIKey is VNSYOAOQQHXMIS-HRAJDOBDSA-N. The full InChI is InChI=1S/C19H19F2N3O4/c1-9-11-5-6-24(17(11)23-8-22-9)18-15(26)14(25)16(28-18)19(2,27)10-3-4-12(20)13(21)7-10/h3-8,14-16,18,25-27H,1-2H3/t14-,15+,16-,18+,19+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 391.37 g/mol, XLogP of 1.54, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 122496783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).