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

C11H17BrN2O6 — CID 70133379

IUPAC(5R,6R)-5-bromo-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methoxy-5-methyl-1,3-diazinane-2,4-dione
SMILESCO[C@H]1N([C@H]2CC(O)[C@@H](CO)O2)C(=O)NC(=O)[C@]1(C)Br
InChIInChI=1S/C11H17BrN2O6/c1-11(12)8(17)13-10(18)14(9(11)19-2)7-3-5(16)6(4-15)20-7/h5-7,9,15-16H,3-4H2,1-2H3,(H,13,17,18)/t5?,6-,7-,9-,11+/m1/s1
InChIKeyBRNXOPZKJQCOQR-PFHYDGJKSA-N
MW353.17 g/mol
LogP-0.87
Rot. Bonds3

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

(5R,6R)-5-bromo-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methoxy-5-methyl-1,3-diazinane-2,4-dione (PubChem CID 70133379) has the molecular formula C11H17BrN2O6 and a molecular weight of 353.17 g/mol. Its IUPAC name is (5R,6R)-5-bromo-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methoxy-5-methyl-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name(5R,6R)-5-bromo-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methoxy-5-methyl-1,3-diazinane-2,4-dione
PubChem CID70133379
Molecular FormulaC11H17BrN2O6
Molecular Weight353.17 g/mol
Exact Mass352.03
IUPAC Name(5R,6R)-5-bromo-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methoxy-5-methyl-1,3-diazinane-2,4-dione
SMILESCO[C@H]1N([C@H]2CC(O)[C@@H](CO)O2)C(=O)NC(=O)[C@]1(C)Br
InChIInChI=1S/C11H17BrN2O6/c1-11(12)8(17)13-10(18)14(9(11)19-2)7-3-5(16)6(4-15)20-7/h5-7,9,15-16H,3-4H2,1-2H3,(H,13,17,18)/t5?,6-,7-,9-,11+/m1/s1
InChIKeyBRNXOPZKJQCOQR-PFHYDGJKSA-N
XLogP-0.87
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.17
LogP ≤ 5-0.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R,6R)-5-bromo-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methoxy-5-methyl-1,3-diazinane-2,4-dione?
The IUPAC name of (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) is (5R,6R)-5-bromo-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methoxy-5-methyl-1,3-diazinane-2,4-dione.
What is the SMILES notation for (5R,6R)-5-bromo-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methoxy-5-methyl-1,3-diazinane-2,4-dione?
The canonical SMILES for (5R,6R)-5-bromo-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methoxy-5-methyl-1,3-diazinane-2,4-dione is CO[C@H]1N([C@H]2CC(O)[C@@H](CO)O2)C(=O)NC(=O)[C@]1(C)Br.
What is the InChIKey of (5R,6R)-5-bromo-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methoxy-5-methyl-1,3-diazinane-2,4-dione?
The InChIKey is BRNXOPZKJQCOQR-PFHYDGJKSA-N. The full InChI is InChI=1S/C11H17BrN2O6/c1-11(12)8(17)13-10(18)14(9(11)19-2)7-3-5(16)6(4-15)20-7/h5-7,9,15-16H,3-4H2,1-2H3,(H,13,17,18)/t5?,6-,7-,9-,11+/m1/s1.
What are the key properties of (5R,6R)-5-bromo-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methoxy-5-methyl-1,3-diazinane-2,4-dione?
(5R,6R)-5-bromo-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methoxy-5-methyl-1,3-diazinane-2,4-dione has a molecular weight of 353.17 g/mol, XLogP of -0.87, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-5-bromo-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methoxy-5-methyl-1,3-diazinane-2,4-dione is sourced from PubChem (CID 70133379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).