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

C18H17F2N3O3 — CID 122496795

IUPAC(2R,3R,4S,5R)-2-(5-fluoro-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(4-fluorophenyl)methyl]oxolane-3,4-diol
SMILESCc1ncnc2c1c(F)cn2[C@@H]1O[C@H](Cc2ccc(F)cc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H17F2N3O3/c1-9-14-12(20)7-23(17(14)22-8-21-9)18-16(25)15(24)13(26-18)6-10-2-4-11(19)5-3-10/h2-5,7-8,13,15-16,18,24-25H,6H2,1H3/t13-,15-,16-,18-/m1/s1
InChIKeyXPDCNILXSOGCRW-GFOCRRMGSA-N
MW361.35 g/mol
LogP1.88
Rot. Bonds3

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

(2R,3R,4S,5R)-2-(5-fluoro-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(4-fluorophenyl)methyl]oxolane-3,4-diol (PubChem CID 122496795) has the molecular formula C18H17F2N3O3 and a molecular weight of 361.35 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(5-fluoro-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(4-fluorophenyl)methyl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(5-fluoro-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(4-fluorophenyl)methyl]oxolane-3,4-diol
PubChem CID122496795
Molecular FormulaC18H17F2N3O3
Molecular Weight361.35 g/mol
Exact Mass361.12
IUPAC Name(2R,3R,4S,5R)-2-(5-fluoro-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(4-fluorophenyl)methyl]oxolane-3,4-diol
SMILESCc1ncnc2c1c(F)cn2[C@@H]1O[C@H](Cc2ccc(F)cc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H17F2N3O3/c1-9-14-12(20)7-23(17(14)22-8-21-9)18-16(25)15(24)13(26-18)6-10-2-4-11(19)5-3-10/h2-5,7-8,13,15-16,18,24-25H,6H2,1H3/t13-,15-,16-,18-/m1/s1
InChIKeyXPDCNILXSOGCRW-GFOCRRMGSA-N
XLogP1.88
TPSA80.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(5-fluoro-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(4-fluorophenyl)methyl]oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-(5-fluoro-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(4-fluorophenyl)methyl]oxolane-3,4-diol (CID 122496795) is (2R,3R,4S,5R)-2-(5-fluoro-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(4-fluorophenyl)methyl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-(5-fluoro-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(4-fluorophenyl)methyl]oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-(5-fluoro-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(4-fluorophenyl)methyl]oxolane-3,4-diol is Cc1ncnc2c1c(F)cn2[C@@H]1O[C@H](Cc2ccc(F)cc2)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-(5-fluoro-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(4-fluorophenyl)methyl]oxolane-3,4-diol?
The InChIKey is XPDCNILXSOGCRW-GFOCRRMGSA-N. The full InChI is InChI=1S/C18H17F2N3O3/c1-9-14-12(20)7-23(17(14)22-8-21-9)18-16(25)15(24)13(26-18)6-10-2-4-11(19)5-3-10/h2-5,7-8,13,15-16,18,24-25H,6H2,1H3/t13-,15-,16-,18-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-(5-fluoro-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(4-fluorophenyl)methyl]oxolane-3,4-diol?
(2R,3R,4S,5R)-2-(5-fluoro-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(4-fluorophenyl)methyl]oxolane-3,4-diol has a molecular weight of 361.35 g/mol, XLogP of 1.88, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-(5-fluoro-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(4-fluorophenyl)methyl]oxolane-3,4-diol is sourced from PubChem (CID 122496795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).