(2R,3S,4S,5R,6S)-2-(2,2-dibromo-2-diethoxyphosphorylethyl)-6-methoxyoxane-3,4,5-triol

C12H23Br2O8P — CID 72722207

IUPAC(2R,3S,4S,5R,6S)-2-(2,2-dibromo-2-diethoxyphosphorylethyl)-6-methoxyoxane-3,4,5-triol
SMILESCCOP(=O)(OCC)C(Br)(Br)C[C@H]1O[C@H](OC)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H23Br2O8P/c1-4-20-23(18,21-5-2)12(13,14)6-7-8(15)9(16)10(17)11(19-3)22-7/h7-11,15-17H,4-6H2,1-3H3/t7-,8-,9+,10-,11+/m1/s1
InChIKeyIOMUSYKIJIJPRU-NZFPMDFQSA-N
MW486.09 g/mol
LogP1.54
Rot. Bonds8

About (2R,3S,4S,5R,6S)-2-(2,2-dibromo-2-diethoxyphosphorylethyl)-6-methoxyoxane-3,4,5-triol

(2R,3S,4S,5R,6S)-2-(2,2-dibromo-2-diethoxyphosphorylethyl)-6-methoxyoxane-3,4,5-triol (PubChem CID 72722207) has the molecular formula C12H23Br2O8P and a molecular weight of 486.09 g/mol. Its IUPAC name is (2R,3S,4S,5R,6S)-2-(2,2-dibromo-2-diethoxyphosphorylethyl)-6-methoxyoxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6S)-2-(2,2-dibromo-2-diethoxyphosphorylethyl)-6-methoxyoxane-3,4,5-triol
PubChem CID72722207
Molecular FormulaC12H23Br2O8P
Molecular Weight486.09 g/mol
Exact Mass483.95
IUPAC Name(2R,3S,4S,5R,6S)-2-(2,2-dibromo-2-diethoxyphosphorylethyl)-6-methoxyoxane-3,4,5-triol
SMILESCCOP(=O)(OCC)C(Br)(Br)C[C@H]1O[C@H](OC)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H23Br2O8P/c1-4-20-23(18,21-5-2)12(13,14)6-7-8(15)9(16)10(17)11(19-3)22-7/h7-11,15-17H,4-6H2,1-3H3/t7-,8-,9+,10-,11+/m1/s1
InChIKeyIOMUSYKIJIJPRU-NZFPMDFQSA-N
XLogP1.54
TPSA114.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.09
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R,6R)-2-ethyl-6-methoxyoxane-3,4,5-triol
CID 58503038
2-ethyl-6-methoxyoxane-3,4,5-triol
CID 21334747
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl phosphate
CID 90659314
(2S,3S,4S,5S,6S)-2-[(1S)-2-diethoxyphosphoryl-1-hydroxyethyl]-6-methoxyoxane-3,4,5-triol
CID 10759843
(2R,3R,4S,5R,6R)-2-(hydroxy(113C)methyl)-6-methoxy(2,3-13C2)oxane-3,4,5-triol
CID 101247773
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol;(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
CID 160867169
(2R,4S,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
CID 89334759
(3R,4R,5R,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
CID 132769952
(2S,3S,4R,5R,6S,7S)-2-(hydroxymethyl)-7-methoxyoxepane-3,4,5,6-tetrol
CID 90760723
(6S)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
CID 89221036
(2R,3S,4R,5S,6R,7S)-2-(hydroxymethyl)-7-methoxyoxepane-3,4,5,6-tetrol
CID 101497446
(2R,3R,4R,5S)-4-azido-5-(diethoxyphosphorylmethyl)-2-methoxyoxolan-3-ol
CID 11141389

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6S)-2-(2,2-dibromo-2-diethoxyphosphorylethyl)-6-methoxyoxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R,6S)-2-(2,2-dibromo-2-diethoxyphosphorylethyl)-6-methoxyoxane-3,4,5-triol (CID 72722207) is (2R,3S,4S,5R,6S)-2-(2,2-dibromo-2-diethoxyphosphorylethyl)-6-methoxyoxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5R,6S)-2-(2,2-dibromo-2-diethoxyphosphorylethyl)-6-methoxyoxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R,6S)-2-(2,2-dibromo-2-diethoxyphosphorylethyl)-6-methoxyoxane-3,4,5-triol is CCOP(=O)(OCC)C(Br)(Br)C[C@H]1O[C@H](OC)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4S,5R,6S)-2-(2,2-dibromo-2-diethoxyphosphorylethyl)-6-methoxyoxane-3,4,5-triol?
The InChIKey is IOMUSYKIJIJPRU-NZFPMDFQSA-N. The full InChI is InChI=1S/C12H23Br2O8P/c1-4-20-23(18,21-5-2)12(13,14)6-7-8(15)9(16)10(17)11(19-3)22-7/h7-11,15-17H,4-6H2,1-3H3/t7-,8-,9+,10-,11+/m1/s1.
What are the key properties of (2R,3S,4S,5R,6S)-2-(2,2-dibromo-2-diethoxyphosphorylethyl)-6-methoxyoxane-3,4,5-triol?
(2R,3S,4S,5R,6S)-2-(2,2-dibromo-2-diethoxyphosphorylethyl)-6-methoxyoxane-3,4,5-triol has a molecular weight of 486.09 g/mol, XLogP of 1.54, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6S)-2-(2,2-dibromo-2-diethoxyphosphorylethyl)-6-methoxyoxane-3,4,5-triol is sourced from PubChem (CID 72722207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).