(5S,6S)-6-azido-5-bromo-1-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,3-diazinane-2,4-dione

C10H13BrFN5O4 — CID 56606808

IUPAC(5S,6S)-6-azido-5-bromo-1-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,3-diazinane-2,4-dione
SMILESC[C@@]1(Br)C(=O)NC(=O)N([C@H]2C[C@H](F)[C@@H](CO)O2)[C@H]1N=[N+]=[N-]
InChIInChI=1S/C10H13BrFN5O4/c1-10(11)7(15-16-13)17(9(20)14-8(10)19)6-2-4(12)5(3-18)21-6/h4-7,18H,2-3H2,1H3,(H,14,19,20)/t4-,5+,6+,7+,10-/m0/s1
InChIKeyIDWBYDBXZDJTCY-BLICNDNGSA-N
MW366.15 g/mol
LogP0.77
Rot. Bonds3

About (5S,6S)-6-azido-5-bromo-1-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,3-diazinane-2,4-dione

(5S,6S)-6-azido-5-bromo-1-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,3-diazinane-2,4-dione (PubChem CID 56606808) has the molecular formula C10H13BrFN5O4 and a molecular weight of 366.15 g/mol. Its IUPAC name is (5S,6S)-6-azido-5-bromo-1-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name(5S,6S)-6-azido-5-bromo-1-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,3-diazinane-2,4-dione
PubChem CID56606808
Molecular FormulaC10H13BrFN5O4
Molecular Weight366.15 g/mol
Exact Mass365.01
IUPAC Name(5S,6S)-6-azido-5-bromo-1-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,3-diazinane-2,4-dione
SMILESC[C@@]1(Br)C(=O)NC(=O)N([C@H]2C[C@H](F)[C@@H](CO)O2)[C@H]1N=[N+]=[N-]
InChIInChI=1S/C10H13BrFN5O4/c1-10(11)7(15-16-13)17(9(20)14-8(10)19)6-2-4(12)5(3-18)21-6/h4-7,18H,2-3H2,1H3,(H,14,19,20)/t4-,5+,6+,7+,10-/m0/s1
InChIKeyIDWBYDBXZDJTCY-BLICNDNGSA-N
XLogP0.77
TPSA127.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.15
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5S,6S)-6-azido-5-bromo-1-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,3-diazinane-2,4-dione with MolForge

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Related Compounds

[3-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-5-methyl-2,6-dioxo-1,3-diazinan-4-yl] acetate
CID 91352794
(5R,6R)-5-bromo-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methoxy-5-methyl-1,3-diazinane-2,4-dione
CID 70133379
1-[4-amino-5-(hydroxymethyl)oxolan-2-yl]-5-bromo-6-methoxy-5-methyl-1,3-diazinane-2,4-dione
CID 18401422
(5R,6R)-1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-bromo-6-ethoxy-5-methyl-(214C)1,3-diazinane-2,4-dione
CID 10668314
5-chloro-6-ethoxy-1-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinane-2,4-dione
CID 67177164
2-[1-[(2R,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,4-dioxo-1,3-diazinan-5-yl]propanoic acid
CID 21121368
5-chloro-1-[4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-1,3-diazinane-2,4-dione;5,5-dichloro-1-[4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-1,3-diazinane-2,4-dione;ethanol;1-[4-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;methane;molecular chlorine
CID 159041986
5-chloro-1-[(2S,5S)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 57172100
1-[(4R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 134356951
[(2R,3S,5R)-2-(hydroxymethyl)-5-[(6R)-6-methyl-3,5-dioxo-7-oxa-2,4-diazabicyclo[4.1.0]heptan-2-yl]oxolan-3-yl] acetate
CID 100950516
5-fluoro-1-[4-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 14541189
5-fluoro-1-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 139053601

Frequently Asked Questions

What is the IUPAC name of (5S,6S)-6-azido-5-bromo-1-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,3-diazinane-2,4-dione?
The IUPAC name of (5S,6S)-6-azido-5-bromo-1-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,3-diazinane-2,4-dione (CID 56606808) is (5S,6S)-6-azido-5-bromo-1-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,3-diazinane-2,4-dione.
What is the SMILES notation for (5S,6S)-6-azido-5-bromo-1-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,3-diazinane-2,4-dione?
The canonical SMILES for (5S,6S)-6-azido-5-bromo-1-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,3-diazinane-2,4-dione is C[C@@]1(Br)C(=O)NC(=O)N([C@H]2C[C@H](F)[C@@H](CO)O2)[C@H]1N=[N+]=[N-].
What is the InChIKey of (5S,6S)-6-azido-5-bromo-1-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,3-diazinane-2,4-dione?
The InChIKey is IDWBYDBXZDJTCY-BLICNDNGSA-N. The full InChI is InChI=1S/C10H13BrFN5O4/c1-10(11)7(15-16-13)17(9(20)14-8(10)19)6-2-4(12)5(3-18)21-6/h4-7,18H,2-3H2,1H3,(H,14,19,20)/t4-,5+,6+,7+,10-/m0/s1.
What are the key properties of (5S,6S)-6-azido-5-bromo-1-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,3-diazinane-2,4-dione?
(5S,6S)-6-azido-5-bromo-1-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,3-diazinane-2,4-dione has a molecular weight of 366.15 g/mol, XLogP of 0.77, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-6-azido-5-bromo-1-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,3-diazinane-2,4-dione is sourced from PubChem (CID 56606808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).