[(2R,3S,4S,5S,6S)-3,4,6-trihydroxy-5-(4-nitrophenoxy)oxan-2-yl]methyl dihydrogen phosphate

C12H16NO11P — CID 69137536

IUPAC[(2R,3S,4S,5S,6S)-3,4,6-trihydroxy-5-(4-nitrophenoxy)oxan-2-yl]methyl dihydrogen phosphate
SMILESO=[N+]([O-])c1ccc(O[C@H]2[C@@H](O)[C@H](O)[C@@H](COP(=O)(O)O)O[C@@H]2O)cc1
InChIInChI=1S/C12H16NO11P/c14-9-8(5-22-25(19,20)21)24-12(16)11(10(9)15)23-7-3-1-6(2-4-7)13(17)18/h1-4,8-12,14-16H,5H2,(H2,19,20,21)/t8-,9-,10+,11+,12+/m1/s1
InChIKeyZLXDWHDPNIGSDT-GCHJQGSQSA-N
MW381.23 g/mol
LogP-1.11
Rot. Bonds6

About [(2R,3S,4S,5S,6S)-3,4,6-trihydroxy-5-(4-nitrophenoxy)oxan-2-yl]methyl dihydrogen phosphate

[(2R,3S,4S,5S,6S)-3,4,6-trihydroxy-5-(4-nitrophenoxy)oxan-2-yl]methyl dihydrogen phosphate (PubChem CID 69137536) has the molecular formula C12H16NO11P and a molecular weight of 381.23 g/mol. Its IUPAC name is [(2R,3S,4S,5S,6S)-3,4,6-trihydroxy-5-(4-nitrophenoxy)oxan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,4S,5S,6S)-3,4,6-trihydroxy-5-(4-nitrophenoxy)oxan-2-yl]methyl dihydrogen phosphate
PubChem CID69137536
Molecular FormulaC12H16NO11P
Molecular Weight381.23 g/mol
Exact Mass381.05
IUPAC Name[(2R,3S,4S,5S,6S)-3,4,6-trihydroxy-5-(4-nitrophenoxy)oxan-2-yl]methyl dihydrogen phosphate
SMILESO=[N+]([O-])c1ccc(O[C@H]2[C@@H](O)[C@H](O)[C@@H](COP(=O)(O)O)O[C@@H]2O)cc1
InChIInChI=1S/C12H16NO11P/c14-9-8(5-22-25(19,20)21)24-12(16)11(10(9)15)23-7-3-1-6(2-4-7)13(17)18/h1-4,8-12,14-16H,5H2,(H2,19,20,21)/t8-,9-,10+,11+,12+/m1/s1
InChIKeyZLXDWHDPNIGSDT-GCHJQGSQSA-N
XLogP-1.11
TPSA189.05 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.23
LogP ≤ 5-1.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5S,6S)-3,4,6-trihydroxy-5-(4-nitrophenoxy)oxan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2R,3S,4S,5S,6S)-3,4,6-trihydroxy-5-(4-nitrophenoxy)oxan-2-yl]methyl dihydrogen phosphate (CID 69137536) is [(2R,3S,4S,5S,6S)-3,4,6-trihydroxy-5-(4-nitrophenoxy)oxan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2R,3S,4S,5S,6S)-3,4,6-trihydroxy-5-(4-nitrophenoxy)oxan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2R,3S,4S,5S,6S)-3,4,6-trihydroxy-5-(4-nitrophenoxy)oxan-2-yl]methyl dihydrogen phosphate is O=[N+]([O-])c1ccc(O[C@H]2[C@@H](O)[C@H](O)[C@@H](COP(=O)(O)O)O[C@@H]2O)cc1.
What is the InChIKey of [(2R,3S,4S,5S,6S)-3,4,6-trihydroxy-5-(4-nitrophenoxy)oxan-2-yl]methyl dihydrogen phosphate?
The InChIKey is ZLXDWHDPNIGSDT-GCHJQGSQSA-N. The full InChI is InChI=1S/C12H16NO11P/c14-9-8(5-22-25(19,20)21)24-12(16)11(10(9)15)23-7-3-1-6(2-4-7)13(17)18/h1-4,8-12,14-16H,5H2,(H2,19,20,21)/t8-,9-,10+,11+,12+/m1/s1.
What are the key properties of [(2R,3S,4S,5S,6S)-3,4,6-trihydroxy-5-(4-nitrophenoxy)oxan-2-yl]methyl dihydrogen phosphate?
[(2R,3S,4S,5S,6S)-3,4,6-trihydroxy-5-(4-nitrophenoxy)oxan-2-yl]methyl dihydrogen phosphate has a molecular weight of 381.23 g/mol, XLogP of -1.11, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5S,6S)-3,4,6-trihydroxy-5-(4-nitrophenoxy)oxan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 69137536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).