(4S,5R)-5-fluoro-4-(hydroxyamino)-6-hydroxyimino-1,3-diazinan-2-one

C4H7FN4O3 — CID 136828471

IUPAC(4S,5R)-5-fluoro-4-(hydroxyamino)-6-hydroxyimino-1,3-diazinan-2-one
SMILESO=C1NC(=NO)[C@H](F)[C@H](NO)N1
InChIInChI=1S/C4H7FN4O3/c5-1-2(8-11)6-4(10)7-3(1)9-12/h1-2,8,11-12H,(H2,6,7,9,10)/t1-,2+/m1/s1
InChIKeyLWWXCISNIBMHOL-NCGGTJAESA-N
MW178.12 g/mol
LogP-1.27
Rot. Bonds1

About (4S,5R)-5-fluoro-4-(hydroxyamino)-6-hydroxyimino-1,3-diazinan-2-one

(4S,5R)-5-fluoro-4-(hydroxyamino)-6-hydroxyimino-1,3-diazinan-2-one (PubChem CID 136828471) has the molecular formula C4H7FN4O3 and a molecular weight of 178.12 g/mol. Its IUPAC name is (4S,5R)-5-fluoro-4-(hydroxyamino)-6-hydroxyimino-1,3-diazinan-2-one.

Molecular Properties

Compound Name(4S,5R)-5-fluoro-4-(hydroxyamino)-6-hydroxyimino-1,3-diazinan-2-one
PubChem CID136828471
Molecular FormulaC4H7FN4O3
Molecular Weight178.12 g/mol
Exact Mass178.05
IUPAC Name(4S,5R)-5-fluoro-4-(hydroxyamino)-6-hydroxyimino-1,3-diazinan-2-one
SMILESO=C1NC(=NO)[C@H](F)[C@H](NO)N1
InChIInChI=1S/C4H7FN4O3/c5-1-2(8-11)6-4(10)7-3(1)9-12/h1-2,8,11-12H,(H2,6,7,9,10)/t1-,2+/m1/s1
InChIKeyLWWXCISNIBMHOL-NCGGTJAESA-N
XLogP-1.27
TPSA105.98 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.12
LogP ≤ 5-1.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-fluoro-4-(hydroxyamino)-6-hydroxyimino-1,3-diazinan-2-one
CID 135428254
7-(hydroxyamino)-2,4,6,7-tetrahydrotriazolo[4,5-d]pyrimidin-5-one
CID 137219440
4-amino-2-hydroxy-2,5-dihydro-1H-1,3,5-triazin-6-one
CID 122691685
5-fluoro-2,6-dioxo-1,3-diazinane-4-carbaldehyde
CID 78172085
(5S,6S)-5-fluoro-6-propan-2-yloxy-1,3-diazinane-2,4-dione
CID 10241614
(6R)-5,5,6-trifluoro-1,3-diazinane-2,4-dione
CID 26974624
[(4R,5R)-5-fluoro-2,6-dioxo-1,3-diazinan-4-yl] acetate
CID 12512972
(5S)-5-hydroxyimidazolidine-2,4-dione
CID 40649061
N'-[4-(2,5-dioxoimidazolidin-4-yl)butyl]-N-hydroxyethanimidamide
CID 18519117
5,6-dichloro-1,3-diazinane-2,4-dione
CID 45035550
(6S)-6-hydroxy-3,6,7,9-tetrahydro-1H-purine-2,8-dione
CID 138747922
6-hydroxy-5-[(4-hydroxy-2,6-dioxo-1,3-diazinan-5-yl)diazenyl]-1,3-diazinane-2,4-dione;nickel
CID 122130287

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-fluoro-4-(hydroxyamino)-6-hydroxyimino-1,3-diazinan-2-one?
The IUPAC name of (4S,5R)-5-fluoro-4-(hydroxyamino)-6-hydroxyimino-1,3-diazinan-2-one (CID 136828471) is (4S,5R)-5-fluoro-4-(hydroxyamino)-6-hydroxyimino-1,3-diazinan-2-one.
What is the SMILES notation for (4S,5R)-5-fluoro-4-(hydroxyamino)-6-hydroxyimino-1,3-diazinan-2-one?
The canonical SMILES for (4S,5R)-5-fluoro-4-(hydroxyamino)-6-hydroxyimino-1,3-diazinan-2-one is O=C1NC(=NO)[C@H](F)[C@H](NO)N1.
What is the InChIKey of (4S,5R)-5-fluoro-4-(hydroxyamino)-6-hydroxyimino-1,3-diazinan-2-one?
The InChIKey is LWWXCISNIBMHOL-NCGGTJAESA-N. The full InChI is InChI=1S/C4H7FN4O3/c5-1-2(8-11)6-4(10)7-3(1)9-12/h1-2,8,11-12H,(H2,6,7,9,10)/t1-,2+/m1/s1.
What are the key properties of (4S,5R)-5-fluoro-4-(hydroxyamino)-6-hydroxyimino-1,3-diazinan-2-one?
(4S,5R)-5-fluoro-4-(hydroxyamino)-6-hydroxyimino-1,3-diazinan-2-one has a molecular weight of 178.12 g/mol, XLogP of -1.27, 1 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-fluoro-4-(hydroxyamino)-6-hydroxyimino-1,3-diazinan-2-one is sourced from PubChem (CID 136828471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).