4-amino-1-[(2R,4S,5R)-5-azido-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one

C9H11FN6O4 — CID 169068372

IUPAC4-amino-1-[(2R,4S,5R)-5-azido-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one
SMILES[N-]=[N+]=N[C@]1(CO)O[C@@H](n2cc(F)c(N)nc2=O)C[C@@H]1O
InChIInChI=1S/C9H11FN6O4/c10-4-2-16(8(19)13-7(4)11)6-1-5(18)9(3-17,20-6)14-15-12/h2,5-6,17-18H,1,3H2,(H2,11,13,19)/t5-,6+,9+/m0/s1
InChIKeyLWGZFRAWDYEXNG-CCGCGBOQSA-N
MW286.22 g/mol
LogP-0.76
Rot. Bonds3

About 4-amino-1-[(2R,4S,5R)-5-azido-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one

4-amino-1-[(2R,4S,5R)-5-azido-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one (PubChem CID 169068372) has the molecular formula C9H11FN6O4 and a molecular weight of 286.22 g/mol. Its IUPAC name is 4-amino-1-[(2R,4S,5R)-5-azido-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2R,4S,5R)-5-azido-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one
PubChem CID169068372
Molecular FormulaC9H11FN6O4
Molecular Weight286.22 g/mol
Exact Mass286.08
IUPAC Name4-amino-1-[(2R,4S,5R)-5-azido-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one
SMILES[N-]=[N+]=N[C@]1(CO)O[C@@H](n2cc(F)c(N)nc2=O)C[C@@H]1O
InChIInChI=1S/C9H11FN6O4/c10-4-2-16(8(19)13-7(4)11)6-1-5(18)9(3-17,20-6)14-15-12/h2,5-6,17-18H,1,3H2,(H2,11,13,19)/t5-,6+,9+/m0/s1
InChIKeyLWGZFRAWDYEXNG-CCGCGBOQSA-N
XLogP-0.76
TPSA159.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.22
LogP ≤ 5-0.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

4-amino-1-[(2S,4S,5R)-5-azido-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one
CID 54292242
4-amino-1-[(2R,5S)-5-azido-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one
CID 70966115
1-[5-azido-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 110194722
4-amino-5-fluoro-1-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 15124185
[(2R,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-3-hydroxy-2-methyloxolan-2-yl]methyl phosphono hydrogen phosphate
CID 176809478
4-amino-5-fluoro-1-[(2R,4S,5R)-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]pyrimidin-2-one
CID 137477470
4-amino-5-fluoro-1-[(2R,5S)-5-(hydroxymethyl)-5-(trifluoromethyl)oxolan-2-yl]pyrimidin-2-one
CID 169190403
[[(2R,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-3-hydroxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 176809450
4-amino-5-fluoro-1-[(5S)-5-(hydroxymethyl)-5-methyloxolan-2-yl]pyrimidin-2-one;cyclopropane
CID 169190517
4-amino-5-fluoro-1-[(2R,4R)-4-fluoro-4-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 70294697
4-amino-5-bromo-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]pyrimidin-2-one
CID 170172674
4-amino-1-[(2R,3S,4S,5S)-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one
CID 170388493

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,4S,5R)-5-azido-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one?
The IUPAC name of 4-amino-1-[(2R,4S,5R)-5-azido-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one (CID 169068372) is 4-amino-1-[(2R,4S,5R)-5-azido-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(2R,4S,5R)-5-azido-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(2R,4S,5R)-5-azido-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one is [N-]=[N+]=N[C@]1(CO)O[C@@H](n2cc(F)c(N)nc2=O)C[C@@H]1O.
What is the InChIKey of 4-amino-1-[(2R,4S,5R)-5-azido-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one?
The InChIKey is LWGZFRAWDYEXNG-CCGCGBOQSA-N. The full InChI is InChI=1S/C9H11FN6O4/c10-4-2-16(8(19)13-7(4)11)6-1-5(18)9(3-17,20-6)14-15-12/h2,5-6,17-18H,1,3H2,(H2,11,13,19)/t5-,6+,9+/m0/s1.
What are the key properties of 4-amino-1-[(2R,4S,5R)-5-azido-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one?
4-amino-1-[(2R,4S,5R)-5-azido-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one has a molecular weight of 286.22 g/mol, XLogP of -0.76, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R,4S,5R)-5-azido-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one is sourced from PubChem (CID 169068372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).