(2S,3S,5R)-2-(4-bromo-2-methoxyphenyl)-5-(hydroxymethyl)oxolane-3,4-diol;[[(2R,4S,5S)-5-(4-cyano-2-methoxyphenyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;4-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methoxybenzonitrile

C38H48BrN2O24P3 — CID 158014074

About (2S,3S,5R)-2-(4-bromo-2-methoxyphenyl)-5-(hydroxymethyl)oxolane-3,4-diol;[[(2R,4S,5S)-5-(4-cyano-2-methoxyphenyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;4-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methoxybenzonitrile

(2S,3S,5R)-2-(4-bromo-2-methoxyphenyl)-5-(hydroxymethyl)oxolane-3,4-diol;[[(2R,4S,5S)-5-(4-cyano-2-methoxyphenyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;4-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methoxybenzonitrile (PubChem CID 158014074) has the molecular formula C38H48BrN2O24P3 and a molecular weight of 1089.62 g/mol. Its IUPAC name is (2S,3S,5R)-2-(4-bromo-2-methoxyphenyl)-5-(hydroxymethyl)oxolane-3,4-diol;[[(2R,4S,5S)-5-(4-cyano-2-methoxyphenyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;4-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methoxybenzonitrile.

Molecular Properties

• Compound Name: (2S,3S,5R)-2-(4-bromo-2-methoxyphenyl)-5-(hydroxymethyl)oxolane-3,4-diol;[[(2R,4S,5S)-5-(4-cyano-2-methoxyphenyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;4-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methoxybenzonitrile
• PubChem CID: 158014074
• Molecular Formula: C38H48BrN2O24P3
• Molecular Weight: 1089.62 g/mol
• Exact Mass: 1088.10
• IUPAC Name: (2S,3S,5R)-2-(4-bromo-2-methoxyphenyl)-5-(hydroxymethyl)oxolane-3,4-diol;[[(2R,4S,5S)-5-(4-cyano-2-methoxyphenyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;4-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methoxybenzonitrile
• SMILES: COc1cc(Br)ccc1[C@@H]1O[C@H](CO)C(O)[C@@H]1O.COc1cc(C#N)ccc1[C@@H]1O[C@H](CO)C(O)[C@@H]1O.COc1cc(C#N)ccc1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)[C@@H]1O
• InChI: InChI=1S/C13H18NO14P3.C13H15NO5.C12H15BrO5/c1-24-9-4-7(5-14)2-3-8(9)13-12(16)11(15)10(26-13)6-25-30(20,21)28-31(22,23)27-29(17,18)19;1-18-9-4-7(5-14)2-3-8(9)13-12(17)11(16)10(6-15)19-13;1-17-8-4-6(13)2-3-7(8)12-11(16)10(15)9(5-14)18-12/h2-4,10-13,15-16H,6H2,1H3,(H,20,21)(H,22,23)(H2,17,18,19);2-4,10-13,15-17H,6H2,1H3;2-4,9-12,14-16H,5H2,1H3/t2*10-,11?,12+,13+;9-,10?,11+,12+/m111/s1
• InChIKey: FFGAVXDKSHYQFZ-FFVYYHNMSA-N
• XLogP: 0.40
• TPSA: 424.62 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 22
• Rotatable Bonds: 15
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1089.62
LogP ≤ 5	0.40
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,5R)-2-(4-bromo-2-methoxyphenyl)-5-(hydroxymethyl)oxolane-3,4-diol;[[(2R,4S,5S)-5-(4-cyano-2-methoxyphenyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;4-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methoxybenzonitrile?

The IUPAC name of (2S,3S,5R)-2-(4-bromo-2-methoxyphenyl)-5-(hydroxymethyl)oxolane-3,4-diol;[[(2R,4S,5S)-5-(4-cyano-2-methoxyphenyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;4-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methoxybenzonitrile (CID 158014074) is (2S,3S,5R)-2-(4-bromo-2-methoxyphenyl)-5-(hydroxymethyl)oxolane-3,4-diol;[[(2R,4S,5S)-5-(4-cyano-2-methoxyphenyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;4-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methoxybenzonitrile.

What is the SMILES notation for (2S,3S,5R)-2-(4-bromo-2-methoxyphenyl)-5-(hydroxymethyl)oxolane-3,4-diol;[[(2R,4S,5S)-5-(4-cyano-2-methoxyphenyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;4-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methoxybenzonitrile?

The canonical SMILES for (2S,3S,5R)-2-(4-bromo-2-methoxyphenyl)-5-(hydroxymethyl)oxolane-3,4-diol;[[(2R,4S,5S)-5-(4-cyano-2-methoxyphenyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;4-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methoxybenzonitrile is COc1cc(Br)ccc1[C@@H]1O[C@H](CO)C(O)[C@@H]1O.COc1cc(C#N)ccc1[C@@H]1O[C@H](CO)C(O)[C@@H]1O.COc1cc(C#N)ccc1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)[C@@H]1O.

What is the InChIKey of (2S,3S,5R)-2-(4-bromo-2-methoxyphenyl)-5-(hydroxymethyl)oxolane-3,4-diol;[[(2R,4S,5S)-5-(4-cyano-2-methoxyphenyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;4-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methoxybenzonitrile?

The InChIKey is FFGAVXDKSHYQFZ-FFVYYHNMSA-N. The full InChI is InChI=1S/C13H18NO14P3.C13H15NO5.C12H15BrO5/c1-24-9-4-7(5-14)2-3-8(9)13-12(16)11(15)10(26-13)6-25-30(20,21)28-31(22,23)27-29(17,18)19;1-18-9-4-7(5-14)2-3-8(9)13-12(17)11(16)10(6-15)19-13;1-17-8-4-6(13)2-3-7(8)12-11(16)10(15)9(5-14)18-12/h2-4,10-13,15-16H,6H2,1H3,(H,20,21)(H,22,23)(H2,17,18,19);2-4,10-13,15-17H,6H2,1H3;2-4,9-12,14-16H,5H2,1H3/t2*10-,11?,12+,13+;9-,10?,11+,12+/m111/s1.

What are the key properties of (2S,3S,5R)-2-(4-bromo-2-methoxyphenyl)-5-(hydroxymethyl)oxolane-3,4-diol;[[(2R,4S,5S)-5-(4-cyano-2-methoxyphenyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;4-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methoxybenzonitrile?

(2S,3S,5R)-2-(4-bromo-2-methoxyphenyl)-5-(hydroxymethyl)oxolane-3,4-diol;[[(2R,4S,5S)-5-(4-cyano-2-methoxyphenyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;4-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methoxybenzonitrile has a molecular weight of 1089.62 g/mol, XLogP of 0.40, 15 rotatable bonds, 12 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,5R)-2-(4-bromo-2-methoxyphenyl)-5-(hydroxymethyl)oxolane-3,4-diol;[[(2R,4S,5S)-5-(4-cyano-2-methoxyphenyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;4-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methoxybenzonitrile is sourced from PubChem (CID 158014074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).