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

C13H12FN3O3 — CID 144934907

IUPAC7-[5-ethynyl-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESC#CC1(CO)CCC(n2cc(F)c3c(=O)[nH]cnc32)O1
InChIInChI=1S/C13H12FN3O3/c1-2-13(6-18)4-3-9(20-13)17-5-8(14)10-11(17)15-7-16-12(10)19/h1,5,7,9,18H,3-4,6H2,(H,15,16,19)
InChIKeyRMJWXMWJNORKLT-UHFFFAOYSA-N
MW277.25 g/mol
LogP0.54
Rot. Bonds2

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

7-[5-ethynyl-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 144934907) has the molecular formula C13H12FN3O3 and a molecular weight of 277.25 g/mol. Its IUPAC name is 7-[5-ethynyl-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[5-ethynyl-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID144934907
Molecular FormulaC13H12FN3O3
Molecular Weight277.25 g/mol
Exact Mass277.09
IUPAC Name7-[5-ethynyl-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESC#CC1(CO)CCC(n2cc(F)c3c(=O)[nH]cnc32)O1
InChIInChI=1S/C13H12FN3O3/c1-2-13(6-18)4-3-9(20-13)17-5-8(14)10-11(17)15-7-16-12(10)19/h1,5,7,9,18H,3-4,6H2,(H,15,16,19)
InChIKeyRMJWXMWJNORKLT-UHFFFAOYSA-N
XLogP0.54
TPSA80.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.25
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-7-[5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 137299823
[(2R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methanol
CID 164595382
4-amino-1-[(2R,5S)-5-ethynyl-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 11345359
5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolane-2-carbonitrile
CID 137100612
9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135439474
9-[(2R,4S,5S)-4-amino-5-ethynyl-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 170544096
7-tert-butyl-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 146312110
7-[5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 137159485
9-[(2R,3S,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]-1H-purin-6-one
CID 135912012
14-[[5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methoxy]-14-oxotetradecanoic acid
CID 155685207
4-amino-5-fluoro-1-[(2R,5S)-5-(hydroxymethyl)-5-(trifluoromethyl)oxolan-2-yl]pyrimidin-2-one
CID 169190403
(2R,3S)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-(2-deuterioethynyl)-2-(hydroxymethyl)oxolan-3-ol
CID 140899362

Frequently Asked Questions

What is the IUPAC name of 7-[5-ethynyl-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 7-[5-ethynyl-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one (CID 144934907) is 7-[5-ethynyl-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-[5-ethynyl-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 7-[5-ethynyl-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one is C#CC1(CO)CCC(n2cc(F)c3c(=O)[nH]cnc32)O1.
What is the InChIKey of 7-[5-ethynyl-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is RMJWXMWJNORKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O3/c1-2-13(6-18)4-3-9(20-13)17-5-8(14)10-11(17)15-7-16-12(10)19/h1,5,7,9,18H,3-4,6H2,(H,15,16,19).
What are the key properties of 7-[5-ethynyl-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one?
7-[5-ethynyl-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 277.25 g/mol, XLogP of 0.54, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-ethynyl-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 144934907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).