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

C11H11BrFN3O4 — CID 164617793

IUPAC5-bromo-7-[(2R,3S,4R,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]cnc2c1c(Br)cn2[C@@H]1O[C@H](CO)[C@H](F)[C@H]1O
InChIInChI=1S/C11H11BrFN3O4/c12-4-1-16(9-6(4)10(19)15-3-14-9)11-8(18)7(13)5(2-17)20-11/h1,3,5,7-8,11,17-18H,2H2,(H,14,15,19)/t5-,7+,8-,11-/m1/s1
InChIKeyZMNKGGRWGFVBMJ-GZCUOZMLSA-N
MW348.13 g/mol
LogP0.08
Rot. Bonds2

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

5-bromo-7-[(2R,3S,4R,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 164617793) has the molecular formula C11H11BrFN3O4 and a molecular weight of 348.13 g/mol. Its IUPAC name is 5-bromo-7-[(2R,3S,4R,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-7-[(2R,3S,4R,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID164617793
Molecular FormulaC11H11BrFN3O4
Molecular Weight348.13 g/mol
Exact Mass346.99
IUPAC Name5-bromo-7-[(2R,3S,4R,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]cnc2c1c(Br)cn2[C@@H]1O[C@H](CO)[C@H](F)[C@H]1O
InChIInChI=1S/C11H11BrFN3O4/c12-4-1-16(9-6(4)10(19)15-3-14-9)11-8(18)7(13)5(2-17)20-11/h1,3,5,7-8,11,17-18H,2H2,(H,14,15,19)/t5-,7+,8-,11-/m1/s1
InChIKeyZMNKGGRWGFVBMJ-GZCUOZMLSA-N
XLogP0.08
TPSA100.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.13
LogP ≤ 50.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-7-[(2R,3S,4R,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-bromo-7-[(2R,3S,4R,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one (CID 164617793) is 5-bromo-7-[(2R,3S,4R,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-bromo-7-[(2R,3S,4R,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-bromo-7-[(2R,3S,4R,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one is O=c1[nH]cnc2c1c(Br)cn2[C@@H]1O[C@H](CO)[C@H](F)[C@H]1O.
What is the InChIKey of 5-bromo-7-[(2R,3S,4R,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is ZMNKGGRWGFVBMJ-GZCUOZMLSA-N. The full InChI is InChI=1S/C11H11BrFN3O4/c12-4-1-16(9-6(4)10(19)15-3-14-9)11-8(18)7(13)5(2-17)20-11/h1,3,5,7-8,11,17-18H,2H2,(H,14,15,19)/t5-,7+,8-,11-/m1/s1.
What are the key properties of 5-bromo-7-[(2R,3S,4R,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one?
5-bromo-7-[(2R,3S,4R,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 348.13 g/mol, XLogP of 0.08, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-7-[(2R,3S,4R,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 164617793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).