1-[(2R,3R,4R,5S,6R)-3-amino-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone;phosphoric acid

C8H18NO10P — CID 141008543

IUPAC1-[(2R,3R,4R,5S,6R)-3-amino-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone;phosphoric acid
SMILESCC(=O)[C@]1(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N.O=P(O)(O)O
InChIInChI=1S/C8H15NO6.H3O4P/c1-3(11)8(14)7(9)6(13)5(12)4(2-10)15-8;1-5(2,3)4/h4-7,10,12-14H,2,9H2,1H3;(H3,1,2,3,4)/t4-,5-,6+,7-,8+;/m1./s1
InChIKeyJHVGZSJOQBRMBQ-BCSHSFFVSA-N
MW319.20 g/mol
LogP-4.22
Rot. Bonds2

About 1-[(2R,3R,4R,5S,6R)-3-amino-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone;phosphoric acid

1-[(2R,3R,4R,5S,6R)-3-amino-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone;phosphoric acid (PubChem CID 141008543) has the molecular formula C8H18NO10P and a molecular weight of 319.20 g/mol. Its IUPAC name is 1-[(2R,3R,4R,5S,6R)-3-amino-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone;phosphoric acid.

Molecular Properties

Compound Name1-[(2R,3R,4R,5S,6R)-3-amino-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone;phosphoric acid
PubChem CID141008543
Molecular FormulaC8H18NO10P
Molecular Weight319.20 g/mol
Exact Mass319.07
IUPAC Name1-[(2R,3R,4R,5S,6R)-3-amino-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone;phosphoric acid
SMILESCC(=O)[C@]1(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N.O=P(O)(O)O
InChIInChI=1S/C8H15NO6.H3O4P/c1-3(11)8(14)7(9)6(13)5(12)4(2-10)15-8;1-5(2,3)4/h4-7,10,12-14H,2,9H2,1H3;(H3,1,2,3,4)/t4-,5-,6+,7-,8+;/m1./s1
InChIKeyJHVGZSJOQBRMBQ-BCSHSFFVSA-N
XLogP-4.22
TPSA211.00 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.20
LogP ≤ 5-4.22
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[(3R,4R,5S,6R)-3-amino-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,2-dimethylpropan-1-one
CID 141416489
1-[(2S,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone
CID 140998666
tert-butyl (3R,4R,5S,6R)-3-amino-2,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate
CID 131739857
[(3R,4R,5S,6R)-2-acetyl-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate
CID 143948019
1-[(3S,4R,5S,6R)-3-amino-2,4,5-trihydroxy-6-methyloxan-2-yl]ethanone
CID 175945022
1-[(3R,4R,5S,6R)-3-amino-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-deuteriooctan-1-one
CID 141107812
(3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)-2-methyloxane-2,4,5-triol;azane
CID 172738013
(2R,3R,4R,5R,6S)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-2-carboxamide
CID 46936467
(3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)-2-silyloxane-2,4,5-triol
CID 154185512
1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-sulfanyloxan-2-yl]ethanone
CID 141355498
3-[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]but-2-enoic acid
CID 90778889
1-[(2R,3R,4S,5S,6R)-3-amino-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone
CID 140653624

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4R,5S,6R)-3-amino-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone;phosphoric acid?
The IUPAC name of 1-[(2R,3R,4R,5S,6R)-3-amino-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone;phosphoric acid (CID 141008543) is 1-[(2R,3R,4R,5S,6R)-3-amino-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone;phosphoric acid.
What is the SMILES notation for 1-[(2R,3R,4R,5S,6R)-3-amino-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone;phosphoric acid?
The canonical SMILES for 1-[(2R,3R,4R,5S,6R)-3-amino-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone;phosphoric acid is CC(=O)[C@]1(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N.O=P(O)(O)O.
What is the InChIKey of 1-[(2R,3R,4R,5S,6R)-3-amino-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone;phosphoric acid?
The InChIKey is JHVGZSJOQBRMBQ-BCSHSFFVSA-N. The full InChI is InChI=1S/C8H15NO6.H3O4P/c1-3(11)8(14)7(9)6(13)5(12)4(2-10)15-8;1-5(2,3)4/h4-7,10,12-14H,2,9H2,1H3;(H3,1,2,3,4)/t4-,5-,6+,7-,8+;/m1./s1.
What are the key properties of 1-[(2R,3R,4R,5S,6R)-3-amino-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone;phosphoric acid?
1-[(2R,3R,4R,5S,6R)-3-amino-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone;phosphoric acid has a molecular weight of 319.20 g/mol, XLogP of -4.22, 2 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4R,5S,6R)-3-amino-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone;phosphoric acid is sourced from PubChem (CID 141008543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).