azanium (1R,2S,3S,4R,5R,6S)-2,3,4,5-tetrahydroxy-6-[hydroxy-(4-nitrophenoxy)phosphoryl]oxycyclohexan-1-olate

C12H19N2O11P — CID 170896728

IUPACazanium (1R,2S,3S,4R,5R,6S)-2,3,4,5-tetrahydroxy-6-[hydroxy-(4-nitrophenoxy)phosphoryl]oxycyclohexan-1-olate
SMILESO=[N+]([O-])c1ccc(OP(=O)(O)O[C@H]2[C@H]([O-])[C@H](O)[C@H](O)[C@@H](O)[C@H]2O)cc1.[NH4+]
InChIInChI=1S/C12H15NO11P.H3N/c14-7-8(15)10(17)12(11(18)9(7)16)24-25(21,22)23-6-3-1-5(2-4-6)13(19)20;/h1-4,7-12,14-17H,(H,21,22);1H3/q-1;/p+1/t7-,8-,9-,10-,11-,12-;/m1./s1
InChIKeyJDHOSGCTUVQPRG-YINNELIFSA-O
MW398.26 g/mol
LogP-1.98
Rot. Bonds5

About azanium (1R,2S,3S,4R,5R,6S)-2,3,4,5-tetrahydroxy-6-[hydroxy-(4-nitrophenoxy)phosphoryl]oxycyclohexan-1-olate

azanium (1R,2S,3S,4R,5R,6S)-2,3,4,5-tetrahydroxy-6-[hydroxy-(4-nitrophenoxy)phosphoryl]oxycyclohexan-1-olate (PubChem CID 170896728) has the molecular formula C12H19N2O11P and a molecular weight of 398.26 g/mol. Its IUPAC name is azanium (1R,2S,3S,4R,5R,6S)-2,3,4,5-tetrahydroxy-6-[hydroxy-(4-nitrophenoxy)phosphoryl]oxycyclohexan-1-olate.

Molecular Properties

Compound Nameazanium (1R,2S,3S,4R,5R,6S)-2,3,4,5-tetrahydroxy-6-[hydroxy-(4-nitrophenoxy)phosphoryl]oxycyclohexan-1-olate
PubChem CID170896728
Molecular FormulaC12H19N2O11P
Molecular Weight398.26 g/mol
Exact Mass398.07
IUPAC Nameazanium (1R,2S,3S,4R,5R,6S)-2,3,4,5-tetrahydroxy-6-[hydroxy-(4-nitrophenoxy)phosphoryl]oxycyclohexan-1-olate
SMILESO=[N+]([O-])c1ccc(OP(=O)(O)O[C@H]2[C@H]([O-])[C@H](O)[C@H](O)[C@@H](O)[C@H]2O)cc1.[NH4+]
InChIInChI=1S/C12H15NO11P.H3N/c14-7-8(15)10(17)12(11(18)9(7)16)24-25(21,22)23-6-3-1-5(2-4-6)13(19)20;/h1-4,7-12,14-17H,(H,21,22);1H3/q-1;/p+1/t7-,8-,9-,10-,11-,12-;/m1./s1
InChIKeyJDHOSGCTUVQPRG-YINNELIFSA-O
XLogP-1.98
TPSA239.38 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.26
LogP ≤ 5-1.98
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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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Related Compounds

amino (4-nitrophenyl) hydrogen phosphate
CID 69185179
azane;(4-nitrophenyl) phenyl hydrogen phosphate
CID 154734089
azane;(4-nitrophenyl) dihydrogen phosphate
CID 118856328
(4-nitrophenyl) hydrogen phosphate;silver
CID 173436602
chloro-(4-nitrophenoxy)phosphinic acid
CID 54199741
azanium (4-nitrophenyl) phenyl phosphate
CID 132649079
(4-nitrophenyl) phosphate
CID 4686862
naphthalen-2-yl (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate
CID 18539749
1-[bromo-(4-nitrophenoxy)phosphoryl]oxy-4-nitrobenzene
CID 88777359
[(2R,3S,4S,5S,6S)-3,4,6-trihydroxy-5-(4-nitrophenoxy)oxan-2-yl]methyl dihydrogen phosphate
CID 69137536
sodium (4-nitrophenyl) [(2R,3S,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl [(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
CID 23666380
(4S,5R)-2-(4-nitrophenoxy)oxane-3,4,5-triol
CID 166604487

Frequently Asked Questions

What is the IUPAC name of azanium (1R,2S,3S,4R,5R,6S)-2,3,4,5-tetrahydroxy-6-[hydroxy-(4-nitrophenoxy)phosphoryl]oxycyclohexan-1-olate?
The IUPAC name of azanium (1R,2S,3S,4R,5R,6S)-2,3,4,5-tetrahydroxy-6-[hydroxy-(4-nitrophenoxy)phosphoryl]oxycyclohexan-1-olate (CID 170896728) is azanium (1R,2S,3S,4R,5R,6S)-2,3,4,5-tetrahydroxy-6-[hydroxy-(4-nitrophenoxy)phosphoryl]oxycyclohexan-1-olate.
What is the SMILES notation for azanium (1R,2S,3S,4R,5R,6S)-2,3,4,5-tetrahydroxy-6-[hydroxy-(4-nitrophenoxy)phosphoryl]oxycyclohexan-1-olate?
The canonical SMILES for azanium (1R,2S,3S,4R,5R,6S)-2,3,4,5-tetrahydroxy-6-[hydroxy-(4-nitrophenoxy)phosphoryl]oxycyclohexan-1-olate is O=[N+]([O-])c1ccc(OP(=O)(O)O[C@H]2[C@H]([O-])[C@H](O)[C@H](O)[C@@H](O)[C@H]2O)cc1.[NH4+].
What is the InChIKey of azanium (1R,2S,3S,4R,5R,6S)-2,3,4,5-tetrahydroxy-6-[hydroxy-(4-nitrophenoxy)phosphoryl]oxycyclohexan-1-olate?
The InChIKey is JDHOSGCTUVQPRG-YINNELIFSA-O. The full InChI is InChI=1S/C12H15NO11P.H3N/c14-7-8(15)10(17)12(11(18)9(7)16)24-25(21,22)23-6-3-1-5(2-4-6)13(19)20;/h1-4,7-12,14-17H,(H,21,22);1H3/q-1;/p+1/t7-,8-,9-,10-,11-,12-;/m1./s1.
What are the key properties of azanium (1R,2S,3S,4R,5R,6S)-2,3,4,5-tetrahydroxy-6-[hydroxy-(4-nitrophenoxy)phosphoryl]oxycyclohexan-1-olate?
azanium (1R,2S,3S,4R,5R,6S)-2,3,4,5-tetrahydroxy-6-[hydroxy-(4-nitrophenoxy)phosphoryl]oxycyclohexan-1-olate has a molecular weight of 398.26 g/mol, XLogP of -1.98, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for azanium (1R,2S,3S,4R,5R,6S)-2,3,4,5-tetrahydroxy-6-[hydroxy-(4-nitrophenoxy)phosphoryl]oxycyclohexan-1-olate is sourced from PubChem (CID 170896728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).