1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(hydroxyamino)-2-oxopyrimidine-5-carbaldehyde

C10H12FN3O6 — CID 167521193

IUPAC1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(hydroxyamino)-2-oxopyrimidine-5-carbaldehyde
SMILESO=Cc1cn(C2OC(CO)C(O)C2F)c(=O)nc1NO
InChIInChI=1S/C10H12FN3O6/c11-6-7(17)5(3-16)20-9(6)14-1-4(2-15)8(13-19)12-10(14)18/h1-2,5-7,9,16-17,19H,3H2,(H,12,13,18)
InChIKeyHJVBLVWGYMEBOI-UHFFFAOYSA-N
MW289.22 g/mol
LogP-1.55
Rot. Bonds4

About 1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(hydroxyamino)-2-oxopyrimidine-5-carbaldehyde

1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(hydroxyamino)-2-oxopyrimidine-5-carbaldehyde (PubChem CID 167521193) has the molecular formula C10H12FN3O6 and a molecular weight of 289.22 g/mol. Its IUPAC name is 1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(hydroxyamino)-2-oxopyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(hydroxyamino)-2-oxopyrimidine-5-carbaldehyde
PubChem CID167521193
Molecular FormulaC10H12FN3O6
Molecular Weight289.22 g/mol
Exact Mass289.07
IUPAC Name1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(hydroxyamino)-2-oxopyrimidine-5-carbaldehyde
SMILESO=Cc1cn(C2OC(CO)C(O)C2F)c(=O)nc1NO
InChIInChI=1S/C10H12FN3O6/c11-6-7(17)5(3-16)20-9(6)14-1-4(2-15)8(13-19)12-10(14)18/h1-2,5-7,9,16-17,19H,3H2,(H,12,13,18)
InChIKeyHJVBLVWGYMEBOI-UHFFFAOYSA-N
XLogP-1.55
TPSA133.91 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.22
LogP ≤ 5-1.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-4-(hydroxyamino)pyrimidin-2-one
CID 163541264
N-[1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodo-2-oxopyrimidin-4-yl]acetamide
CID 138375987
4-amino-5-but-1-enyl-1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 91349371
4-amino-5-fluoro-1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 23317943
4-amino-5-chloro-1-[(2S,3R,5S)-3-(18F)fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 25241175
1-[(2R,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(methylamino)pyrimidin-2-one
CID 122450152
4-amino-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one
CID 66944209
4-amino-1-[(2R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 21117608
N-[(E)-3-[4-amino-1-[(2R,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enyl]-2,2,2-trifluoroacetamide
CID 118262447
4-amino-5-ethynyl-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 514805
4-amino-1-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-2-oxopyrimidine-5-carbaldehyde
CID 137355465
3-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-iodo-8H-pyrido[2,3-d]pyrimidine-2,7-dione
CID 70853210

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(hydroxyamino)-2-oxopyrimidine-5-carbaldehyde?
The IUPAC name of 1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(hydroxyamino)-2-oxopyrimidine-5-carbaldehyde (CID 167521193) is 1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(hydroxyamino)-2-oxopyrimidine-5-carbaldehyde.
What is the SMILES notation for 1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(hydroxyamino)-2-oxopyrimidine-5-carbaldehyde?
The canonical SMILES for 1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(hydroxyamino)-2-oxopyrimidine-5-carbaldehyde is O=Cc1cn(C2OC(CO)C(O)C2F)c(=O)nc1NO.
What is the InChIKey of 1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(hydroxyamino)-2-oxopyrimidine-5-carbaldehyde?
The InChIKey is HJVBLVWGYMEBOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FN3O6/c11-6-7(17)5(3-16)20-9(6)14-1-4(2-15)8(13-19)12-10(14)18/h1-2,5-7,9,16-17,19H,3H2,(H,12,13,18).
What are the key properties of 1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(hydroxyamino)-2-oxopyrimidine-5-carbaldehyde?
1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(hydroxyamino)-2-oxopyrimidine-5-carbaldehyde has a molecular weight of 289.22 g/mol, XLogP of -1.55, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(hydroxyamino)-2-oxopyrimidine-5-carbaldehyde is sourced from PubChem (CID 167521193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).