(2R,3R,4R)-4-bromo-4-fluoro-2-[[phenoxy-(propan-2-ylamino)phosphoryl]oxymethyl]oxolan-3-ol

C14H20BrFNO5P — CID 161270448

IUPAC(2R,3R,4R)-4-bromo-4-fluoro-2-[[phenoxy-(propan-2-ylamino)phosphoryl]oxymethyl]oxolan-3-ol
SMILESCC(C)NP(=O)(OC[C@H]1OC[C@@](F)(Br)[C@@H]1O)Oc1ccccc1
InChIInChI=1S/C14H20BrFNO5P/c1-10(2)17-23(19,22-11-6-4-3-5-7-11)21-8-12-13(18)14(15,16)9-20-12/h3-7,10,12-13,18H,8-9H2,1-2H3,(H,17,19)/t12-,13-,14+,23?/m1/s1
InChIKeyLKQVXYNQRYKCJU-DLOHGOIOSA-N
MW412.19 g/mol
LogP3.01
Rot. Bonds7

About (2R,3R,4R)-4-bromo-4-fluoro-2-[[phenoxy-(propan-2-ylamino)phosphoryl]oxymethyl]oxolan-3-ol

(2R,3R,4R)-4-bromo-4-fluoro-2-[[phenoxy-(propan-2-ylamino)phosphoryl]oxymethyl]oxolan-3-ol (PubChem CID 161270448) has the molecular formula C14H20BrFNO5P and a molecular weight of 412.19 g/mol. Its IUPAC name is (2R,3R,4R)-4-bromo-4-fluoro-2-[[phenoxy-(propan-2-ylamino)phosphoryl]oxymethyl]oxolan-3-ol.

Molecular Properties

Compound Name(2R,3R,4R)-4-bromo-4-fluoro-2-[[phenoxy-(propan-2-ylamino)phosphoryl]oxymethyl]oxolan-3-ol
PubChem CID161270448
Molecular FormulaC14H20BrFNO5P
Molecular Weight412.19 g/mol
Exact Mass411.02
IUPAC Name(2R,3R,4R)-4-bromo-4-fluoro-2-[[phenoxy-(propan-2-ylamino)phosphoryl]oxymethyl]oxolan-3-ol
SMILESCC(C)NP(=O)(OC[C@H]1OC[C@@](F)(Br)[C@@H]1O)Oc1ccccc1
InChIInChI=1S/C14H20BrFNO5P/c1-10(2)17-23(19,22-11-6-4-3-5-7-11)21-8-12-13(18)14(15,16)9-20-12/h3-7,10,12-13,18H,8-9H2,1-2H3,(H,17,19)/t12-,13-,14+,23?/m1/s1
InChIKeyLKQVXYNQRYKCJU-DLOHGOIOSA-N
XLogP3.01
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.19
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R,3R,4R)-4-bromo-4-fluoro-2-[[phenoxy-(propan-2-ylamino)phosphoryl]oxymethyl]oxolan-3-ol with MolForge

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Launch Full Analysis

Related Compounds

methyl (2S)-2-[[[(2R)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 129148836
propan-2-yl 2-[[[4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 123378459
1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]pyridine-2,4-dione
CID 58475086
propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-4-bromo-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 155524476
cyclobutyl 2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 138556340
cyclobutyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 142418836
(2S)-2-[[[(2R,3R,4R,5R)-4-bromo-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid
CID 126618152
2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid
CID 90343659
bis(carbon dioxide);1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[[[(2S)-3-methylbutan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[[[(2S)-3-methylbutan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 160876505
propan-2-yl (2S)-2-[[[(2S,4R,5S)-4-fluoro-4,5-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 90380623
3-[[ethoxy(phenoxy)phosphoryl]amino]butan-2-one
CID 123983388
methyl 2-[[[(2R,3R,4R,5R)-5-[6-(azetidin-1-yl)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 68660799

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R)-4-bromo-4-fluoro-2-[[phenoxy-(propan-2-ylamino)phosphoryl]oxymethyl]oxolan-3-ol?
The IUPAC name of (2R,3R,4R)-4-bromo-4-fluoro-2-[[phenoxy-(propan-2-ylamino)phosphoryl]oxymethyl]oxolan-3-ol (CID 161270448) is (2R,3R,4R)-4-bromo-4-fluoro-2-[[phenoxy-(propan-2-ylamino)phosphoryl]oxymethyl]oxolan-3-ol.
What is the SMILES notation for (2R,3R,4R)-4-bromo-4-fluoro-2-[[phenoxy-(propan-2-ylamino)phosphoryl]oxymethyl]oxolan-3-ol?
The canonical SMILES for (2R,3R,4R)-4-bromo-4-fluoro-2-[[phenoxy-(propan-2-ylamino)phosphoryl]oxymethyl]oxolan-3-ol is CC(C)NP(=O)(OC[C@H]1OC[C@@](F)(Br)[C@@H]1O)Oc1ccccc1.
What is the InChIKey of (2R,3R,4R)-4-bromo-4-fluoro-2-[[phenoxy-(propan-2-ylamino)phosphoryl]oxymethyl]oxolan-3-ol?
The InChIKey is LKQVXYNQRYKCJU-DLOHGOIOSA-N. The full InChI is InChI=1S/C14H20BrFNO5P/c1-10(2)17-23(19,22-11-6-4-3-5-7-11)21-8-12-13(18)14(15,16)9-20-12/h3-7,10,12-13,18H,8-9H2,1-2H3,(H,17,19)/t12-,13-,14+,23?/m1/s1.
What are the key properties of (2R,3R,4R)-4-bromo-4-fluoro-2-[[phenoxy-(propan-2-ylamino)phosphoryl]oxymethyl]oxolan-3-ol?
(2R,3R,4R)-4-bromo-4-fluoro-2-[[phenoxy-(propan-2-ylamino)phosphoryl]oxymethyl]oxolan-3-ol has a molecular weight of 412.19 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R)-4-bromo-4-fluoro-2-[[phenoxy-(propan-2-ylamino)phosphoryl]oxymethyl]oxolan-3-ol is sourced from PubChem (CID 161270448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).