4-amino-1-[3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methylpyrimidin-2-one

C12H14FN3O4 — CID 145393205

IUPAC4-amino-1-[3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methylpyrimidin-2-one
SMILESC#CC1(F)C(O)C(CO)OC1n1c(C)cc(N)nc1=O
InChIInChI=1S/C12H14FN3O4/c1-3-12(13)9(18)7(5-17)20-10(12)16-6(2)4-8(14)15-11(16)19/h1,4,7,9-10,17-18H,5H2,2H3,(H2,14,15,19)
InChIKeyZNDHENKQMWVLRQ-UHFFFAOYSA-N
MW283.26 g/mol
LogP-1.27
Rot. Bonds2

About 4-amino-1-[3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methylpyrimidin-2-one

4-amino-1-[3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methylpyrimidin-2-one (PubChem CID 145393205) has the molecular formula C12H14FN3O4 and a molecular weight of 283.26 g/mol. Its IUPAC name is 4-amino-1-[3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methylpyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methylpyrimidin-2-one
PubChem CID145393205
Molecular FormulaC12H14FN3O4
Molecular Weight283.26 g/mol
Exact Mass283.10
IUPAC Name4-amino-1-[3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methylpyrimidin-2-one
SMILESC#CC1(F)C(O)C(CO)OC1n1c(C)cc(N)nc1=O
InChIInChI=1S/C12H14FN3O4/c1-3-12(13)9(18)7(5-17)20-10(12)16-6(2)4-8(14)15-11(16)19/h1,4,7,9-10,17-18H,5H2,2H3,(H2,14,15,19)
InChIKeyZNDHENKQMWVLRQ-UHFFFAOYSA-N
XLogP-1.27
TPSA110.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.26
LogP ≤ 5-1.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methylpyrimidin-2-one?
The IUPAC name of 4-amino-1-[3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methylpyrimidin-2-one (CID 145393205) is 4-amino-1-[3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methylpyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methylpyrimidin-2-one?
The canonical SMILES for 4-amino-1-[3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methylpyrimidin-2-one is C#CC1(F)C(O)C(CO)OC1n1c(C)cc(N)nc1=O.
What is the InChIKey of 4-amino-1-[3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methylpyrimidin-2-one?
The InChIKey is ZNDHENKQMWVLRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O4/c1-3-12(13)9(18)7(5-17)20-10(12)16-6(2)4-8(14)15-11(16)19/h1,4,7,9-10,17-18H,5H2,2H3,(H2,14,15,19).
What are the key properties of 4-amino-1-[3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methylpyrimidin-2-one?
4-amino-1-[3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methylpyrimidin-2-one has a molecular weight of 283.26 g/mol, XLogP of -1.27, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methylpyrimidin-2-one is sourced from PubChem (CID 145393205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).