(2R,3S,4R,5R)-2-chloro-2-[fluoro(hydroxy)methyl]-5-pyrrolo[2,3-d]pyrimidin-7-yloxolane-3,4-diol

C11H11ClFN3O4 — CID 91111279

IUPAC(2R,3S,4R,5R)-2-chloro-2-[fluoro(hydroxy)methyl]-5-pyrrolo[2,3-d]pyrimidin-7-yloxolane-3,4-diol
SMILESOC(F)[C@@]1(Cl)O[C@@H](n2ccc3cncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C11H11ClFN3O4/c12-11(10(13)19)7(18)6(17)9(20-11)16-2-1-5-3-14-4-15-8(5)16/h1-4,6-7,9-10,17-19H/t6-,7+,9-,10?,11+/m1/s1
InChIKeyRRPNKOZOQUGFQU-PHUJGHDQSA-N
MW303.68 g/mol
LogP-0.10
Rot. Bonds2

About (2R,3S,4R,5R)-2-chloro-2-[fluoro(hydroxy)methyl]-5-pyrrolo[2,3-d]pyrimidin-7-yloxolane-3,4-diol

(2R,3S,4R,5R)-2-chloro-2-[fluoro(hydroxy)methyl]-5-pyrrolo[2,3-d]pyrimidin-7-yloxolane-3,4-diol (PubChem CID 91111279) has the molecular formula C11H11ClFN3O4 and a molecular weight of 303.68 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-chloro-2-[fluoro(hydroxy)methyl]-5-pyrrolo[2,3-d]pyrimidin-7-yloxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-chloro-2-[fluoro(hydroxy)methyl]-5-pyrrolo[2,3-d]pyrimidin-7-yloxolane-3,4-diol
PubChem CID91111279
Molecular FormulaC11H11ClFN3O4
Molecular Weight303.68 g/mol
Exact Mass303.04
IUPAC Name(2R,3S,4R,5R)-2-chloro-2-[fluoro(hydroxy)methyl]-5-pyrrolo[2,3-d]pyrimidin-7-yloxolane-3,4-diol
SMILESOC(F)[C@@]1(Cl)O[C@@H](n2ccc3cncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C11H11ClFN3O4/c12-11(10(13)19)7(18)6(17)9(20-11)16-2-1-5-3-14-4-15-8(5)16/h1-4,6-7,9-10,17-19H/t6-,7+,9-,10?,11+/m1/s1
InChIKeyRRPNKOZOQUGFQU-PHUJGHDQSA-N
XLogP-0.10
TPSA100.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.68
LogP ≤ 5-0.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-chloro-2-[fluoro(hydroxy)methyl]-5-pyrrolo[2,3-d]pyrimidin-7-yloxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R)-2-chloro-2-[fluoro(hydroxy)methyl]-5-pyrrolo[2,3-d]pyrimidin-7-yloxolane-3,4-diol (CID 91111279) is (2R,3S,4R,5R)-2-chloro-2-[fluoro(hydroxy)methyl]-5-pyrrolo[2,3-d]pyrimidin-7-yloxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R)-2-chloro-2-[fluoro(hydroxy)methyl]-5-pyrrolo[2,3-d]pyrimidin-7-yloxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-2-chloro-2-[fluoro(hydroxy)methyl]-5-pyrrolo[2,3-d]pyrimidin-7-yloxolane-3,4-diol is OC(F)[C@@]1(Cl)O[C@@H](n2ccc3cncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4R,5R)-2-chloro-2-[fluoro(hydroxy)methyl]-5-pyrrolo[2,3-d]pyrimidin-7-yloxolane-3,4-diol?
The InChIKey is RRPNKOZOQUGFQU-PHUJGHDQSA-N. The full InChI is InChI=1S/C11H11ClFN3O4/c12-11(10(13)19)7(18)6(17)9(20-11)16-2-1-5-3-14-4-15-8(5)16/h1-4,6-7,9-10,17-19H/t6-,7+,9-,10?,11+/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2-chloro-2-[fluoro(hydroxy)methyl]-5-pyrrolo[2,3-d]pyrimidin-7-yloxolane-3,4-diol?
(2R,3S,4R,5R)-2-chloro-2-[fluoro(hydroxy)methyl]-5-pyrrolo[2,3-d]pyrimidin-7-yloxolane-3,4-diol has a molecular weight of 303.68 g/mol, XLogP of -0.10, 2 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-chloro-2-[fluoro(hydroxy)methyl]-5-pyrrolo[2,3-d]pyrimidin-7-yloxolane-3,4-diol is sourced from PubChem (CID 91111279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).