(2R,3R,4S,5R)-2-azaniumyl-3,4,5-trihydroxy-6-phosphonatooxyhexanoate

C6H12NO9P-2 — CID 71728451

IUPAC(2R,3R,4S,5R)-2-azaniumyl-3,4,5-trihydroxy-6-phosphonatooxyhexanoate
SMILES[NH3+][C@@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]
InChIInChI=1S/C6H14NO9P/c7-3(6(11)12)5(10)4(9)2(8)1-16-17(13,14)15/h2-5,8-10H,1,7H2,(H,11,12)(H2,13,14,15)/p-2/t2-,3-,4-,5-/m1/s1
InChIKeyJZTCDGMXXSOZRP-TXICZTDVSA-L
MW273.13 g/mol
LogP-6.73
Rot. Bonds7

About (2R,3R,4S,5R)-2-azaniumyl-3,4,5-trihydroxy-6-phosphonatooxyhexanoate

(2R,3R,4S,5R)-2-azaniumyl-3,4,5-trihydroxy-6-phosphonatooxyhexanoate (PubChem CID 71728451) has the molecular formula C6H12NO9P-2 and a molecular weight of 273.13 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-azaniumyl-3,4,5-trihydroxy-6-phosphonatooxyhexanoate.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-azaniumyl-3,4,5-trihydroxy-6-phosphonatooxyhexanoate
PubChem CID71728451
Molecular FormulaC6H12NO9P-2
Molecular Weight273.13 g/mol
Exact Mass273.03
IUPAC Name(2R,3R,4S,5R)-2-azaniumyl-3,4,5-trihydroxy-6-phosphonatooxyhexanoate
SMILES[NH3+][C@@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]
InChIInChI=1S/C6H14NO9P/c7-3(6(11)12)5(10)4(9)2(8)1-16-17(13,14)15/h2-5,8-10H,1,7H2,(H,11,12)(H2,13,14,15)/p-2/t2-,3-,4-,5-/m1/s1
InChIKeyJZTCDGMXXSOZRP-TXICZTDVSA-L
XLogP-6.73
TPSA200.88 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.13
LogP ≤ 5-6.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,5R)-2-azaniumyl-3,4,5-trihydroxy-6-phosphonatooxyhexanoate with MolForge

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Related Compounds

D-Glucosaminic acid
CID 73563
2-ammonio-2-deoxy-D-gluconate
CID 40418670
Aldehydo-D-glucosamine 6-phosphate
CID 121988
2-Amino-4,5-dihydroxy-6-oxo-7-(phosphooxy)heptanoate
CID 46878474
Galactose-2-amino-6-phosphate
CID 4201865
2-amino-2-deoxy-D-mannonic acid
CID 3034164
2-Amino-3,4,5,6-tetrahydroxyhexanoic acid
CID 235915
2-amino-2-deoxy-6-phospho-D-glucono-1,5-lactone
CID 139600868
alpha-Amino-gamma,delta-dihydroxyadipic acid
CID 194235
D-galactosaminic acid
CID 11615344
(2S)-2-amino-3,4,5,6-tetrahydroxyhexanoic acid
CID 16758044
[(2R,3S,4R,5R)-5-amino-3,4-dihydroxy-6-oxooxan-2-yl]methyl dihydrogen phosphate
CID 86583037

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-azaniumyl-3,4,5-trihydroxy-6-phosphonatooxyhexanoate?
The IUPAC name of (2R,3R,4S,5R)-2-azaniumyl-3,4,5-trihydroxy-6-phosphonatooxyhexanoate (CID 71728451) is (2R,3R,4S,5R)-2-azaniumyl-3,4,5-trihydroxy-6-phosphonatooxyhexanoate.
What is the SMILES notation for (2R,3R,4S,5R)-2-azaniumyl-3,4,5-trihydroxy-6-phosphonatooxyhexanoate?
The canonical SMILES for (2R,3R,4S,5R)-2-azaniumyl-3,4,5-trihydroxy-6-phosphonatooxyhexanoate is [NH3+][C@@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-].
What is the InChIKey of (2R,3R,4S,5R)-2-azaniumyl-3,4,5-trihydroxy-6-phosphonatooxyhexanoate?
The InChIKey is JZTCDGMXXSOZRP-TXICZTDVSA-L. The full InChI is InChI=1S/C6H14NO9P/c7-3(6(11)12)5(10)4(9)2(8)1-16-17(13,14)15/h2-5,8-10H,1,7H2,(H,11,12)(H2,13,14,15)/p-2/t2-,3-,4-,5-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-azaniumyl-3,4,5-trihydroxy-6-phosphonatooxyhexanoate?
(2R,3R,4S,5R)-2-azaniumyl-3,4,5-trihydroxy-6-phosphonatooxyhexanoate has a molecular weight of 273.13 g/mol, XLogP of -6.73, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-azaniumyl-3,4,5-trihydroxy-6-phosphonatooxyhexanoate is sourced from PubChem (CID 71728451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).