3-[(2R,4S,5R)-5-[[benzotriazol-1-yloxy-[2-bromoethyl(methyl)amino]phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-fluoro-3H-pyridine-2,6-dione

C19H22BrFN5O7P — CID 90663258

IUPAC3-[(2R,4S,5R)-5-[[benzotriazol-1-yloxy-[2-bromoethyl(methyl)amino]phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-fluoro-3H-pyridine-2,6-dione
SMILESCN(CCBr)P(=O)(OC[C@H]1O[C@@H](C2C=C(F)C(=O)NC2=O)C[C@@H]1O)On1nnc2ccccc21
InChIInChI=1S/C19H22BrFN5O7P/c1-25(7-6-20)34(30,33-26-14-5-3-2-4-13(14)23-24-26)31-10-17-15(27)9-16(32-17)11-8-12(21)19(29)22-18(11)28/h2-5,8,11,15-17,27H,6-7,9-10H2,1H3,(H,22,28,29)/t11?,15-,16+,17+,34?/m0/s1
InChIKeyKRYAPJXTAIMDIU-JVQXESPWSA-N
MW562.29 g/mol
LogP0.96
Rot. Bonds9

About 3-[(2R,4S,5R)-5-[[benzotriazol-1-yloxy-[2-bromoethyl(methyl)amino]phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-fluoro-3H-pyridine-2,6-dione

3-[(2R,4S,5R)-5-[[benzotriazol-1-yloxy-[2-bromoethyl(methyl)amino]phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-fluoro-3H-pyridine-2,6-dione (PubChem CID 90663258) has the molecular formula C19H22BrFN5O7P and a molecular weight of 562.29 g/mol. Its IUPAC name is 3-[(2R,4S,5R)-5-[[benzotriazol-1-yloxy-[2-bromoethyl(methyl)amino]phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-fluoro-3H-pyridine-2,6-dione.

Molecular Properties

Compound Name3-[(2R,4S,5R)-5-[[benzotriazol-1-yloxy-[2-bromoethyl(methyl)amino]phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-fluoro-3H-pyridine-2,6-dione
PubChem CID90663258
Molecular FormulaC19H22BrFN5O7P
Molecular Weight562.29 g/mol
Exact Mass561.04
IUPAC Name3-[(2R,4S,5R)-5-[[benzotriazol-1-yloxy-[2-bromoethyl(methyl)amino]phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-fluoro-3H-pyridine-2,6-dione
SMILESCN(CCBr)P(=O)(OC[C@H]1O[C@@H](C2C=C(F)C(=O)NC2=O)C[C@@H]1O)On1nnc2ccccc21
InChIInChI=1S/C19H22BrFN5O7P/c1-25(7-6-20)34(30,33-26-14-5-3-2-4-13(14)23-24-26)31-10-17-15(27)9-16(32-17)11-8-12(21)19(29)22-18(11)28/h2-5,8,11,15-17,27H,6-7,9-10H2,1H3,(H,22,28,29)/t11?,15-,16+,17+,34?/m0/s1
InChIKeyKRYAPJXTAIMDIU-JVQXESPWSA-N
XLogP0.96
TPSA145.11 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.29
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R,4S,5R)-5-[[benzotriazol-1-yloxy-[2-bromoethyl(methyl)amino]phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-fluoro-3H-pyridine-2,6-dione?
The IUPAC name of 3-[(2R,4S,5R)-5-[[benzotriazol-1-yloxy-[2-bromoethyl(methyl)amino]phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-fluoro-3H-pyridine-2,6-dione (CID 90663258) is 3-[(2R,4S,5R)-5-[[benzotriazol-1-yloxy-[2-bromoethyl(methyl)amino]phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-fluoro-3H-pyridine-2,6-dione.
What is the SMILES notation for 3-[(2R,4S,5R)-5-[[benzotriazol-1-yloxy-[2-bromoethyl(methyl)amino]phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-fluoro-3H-pyridine-2,6-dione?
The canonical SMILES for 3-[(2R,4S,5R)-5-[[benzotriazol-1-yloxy-[2-bromoethyl(methyl)amino]phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-fluoro-3H-pyridine-2,6-dione is CN(CCBr)P(=O)(OC[C@H]1O[C@@H](C2C=C(F)C(=O)NC2=O)C[C@@H]1O)On1nnc2ccccc21.
What is the InChIKey of 3-[(2R,4S,5R)-5-[[benzotriazol-1-yloxy-[2-bromoethyl(methyl)amino]phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-fluoro-3H-pyridine-2,6-dione?
The InChIKey is KRYAPJXTAIMDIU-JVQXESPWSA-N. The full InChI is InChI=1S/C19H22BrFN5O7P/c1-25(7-6-20)34(30,33-26-14-5-3-2-4-13(14)23-24-26)31-10-17-15(27)9-16(32-17)11-8-12(21)19(29)22-18(11)28/h2-5,8,11,15-17,27H,6-7,9-10H2,1H3,(H,22,28,29)/t11?,15-,16+,17+,34?/m0/s1.
What are the key properties of 3-[(2R,4S,5R)-5-[[benzotriazol-1-yloxy-[2-bromoethyl(methyl)amino]phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-fluoro-3H-pyridine-2,6-dione?
3-[(2R,4S,5R)-5-[[benzotriazol-1-yloxy-[2-bromoethyl(methyl)amino]phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-fluoro-3H-pyridine-2,6-dione has a molecular weight of 562.29 g/mol, XLogP of 0.96, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,4S,5R)-5-[[benzotriazol-1-yloxy-[2-bromoethyl(methyl)amino]phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-fluoro-3H-pyridine-2,6-dione is sourced from PubChem (CID 90663258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).