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

C11H12FN3O5 — CID 135741933

IUPAC7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]cnc2c1c(F)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C11H12FN3O5/c12-4-1-15(9-6(4)10(19)14-3-13-9)11-8(18)7(17)5(2-16)20-11/h1,3,5,7-8,11,16-18H,2H2,(H,13,14,19)/t5-,7-,8-,11-/m1/s1
InChIKeyPUESXBCBRCLQQZ-IOSLPCCCSA-N
MW285.23 g/mol
LogP-1.52
Rot. Bonds2

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

7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 135741933) has the molecular formula C11H12FN3O5 and a molecular weight of 285.23 g/mol. Its IUPAC name is 7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID135741933
Molecular FormulaC11H12FN3O5
Molecular Weight285.23 g/mol
Exact Mass285.08
IUPAC Name7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]cnc2c1c(F)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C11H12FN3O5/c12-4-1-15(9-6(4)10(19)14-3-13-9)11-8(18)7(17)5(2-16)20-11/h1,3,5,7-8,11,16-18H,2H2,(H,13,14,19)/t5-,7-,8-,11-/m1/s1
InChIKeyPUESXBCBRCLQQZ-IOSLPCCCSA-N
XLogP-1.52
TPSA120.60 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.23
LogP ≤ 5-1.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

CID 135454041
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CID 135540987
CID 136670059
CID 136670059
CID 9966474
CID 9966474
CID 135406905
CID 135406905
CID 135482132
CID 135482132
CID 135401030
CID 135401030
CID 135410907
CID 135410907
CID 135430959
CID 135430959
CID 135508060
CID 135508060
CID 136985320
CID 136985320

Frequently Asked Questions

What is the IUPAC name of 7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one (CID 135741933) is 7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one is O=c1[nH]cnc2c1c(F)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of 7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is PUESXBCBRCLQQZ-IOSLPCCCSA-N. The full InChI is InChI=1S/C11H12FN3O5/c12-4-1-15(9-6(4)10(19)14-3-13-9)11-8(18)7(17)5(2-16)20-11/h1,3,5,7-8,11,16-18H,2H2,(H,13,14,19)/t5-,7-,8-,11-/m1/s1.
What are the key properties of 7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one?
7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 285.23 g/mol, XLogP of -1.52, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 135741933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).