[(3S,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(phosphonooxymethyl)oxan-2-yl] acetate

C8H16NO9P — CID 174982099

IUPAC[(3S,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(phosphonooxymethyl)oxan-2-yl] acetate
SMILESCC(=O)OC1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H](O)[C@@H]1N
InChIInChI=1S/C8H16NO9P/c1-3(10)17-8-5(9)7(12)6(11)4(18-8)2-16-19(13,14)15/h4-8,11-12H,2,9H2,1H3,(H2,13,14,15)/t4-,5+,6-,7-,8?/m1/s1
InChIKeyOBFLXRXVMXFKLA-ZTVVOAFPSA-N
MW301.19 g/mol
LogP-2.57
Rot. Bonds4

About [(3S,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(phosphonooxymethyl)oxan-2-yl] acetate

[(3S,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(phosphonooxymethyl)oxan-2-yl] acetate (PubChem CID 174982099) has the molecular formula C8H16NO9P and a molecular weight of 301.19 g/mol. Its IUPAC name is [(3S,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(phosphonooxymethyl)oxan-2-yl] acetate.

Molecular Properties

Compound Name[(3S,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(phosphonooxymethyl)oxan-2-yl] acetate
PubChem CID174982099
Molecular FormulaC8H16NO9P
Molecular Weight301.19 g/mol
Exact Mass301.06
IUPAC Name[(3S,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(phosphonooxymethyl)oxan-2-yl] acetate
SMILESCC(=O)OC1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H](O)[C@@H]1N
InChIInChI=1S/C8H16NO9P/c1-3(10)17-8-5(9)7(12)6(11)4(18-8)2-16-19(13,14)15/h4-8,11-12H,2,9H2,1H3,(H2,13,14,15)/t4-,5+,6-,7-,8?/m1/s1
InChIKeyOBFLXRXVMXFKLA-ZTVVOAFPSA-N
XLogP-2.57
TPSA168.77 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.19
LogP ≤ 5-2.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4R,5R)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]methyl dihydrogen phosphate
CID 140635283
[(3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl] acetate
CID 174920003
[(2R,3S,4R,5R)-5-amino-3,4,6-trihydroxy(2,3,4,5,6-13C5)oxan-2-yl](113C)methyl dihydrogen phosphate;hydrate
CID 71317090
[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate;2-hydroxypropanoic acid
CID 174924869
[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate;(3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol
CID 174812215
[(2R,3S,4R)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl dihydrogen phosphate
CID 166808827
[(2S,4R,5S)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl] dihydrogen phosphate
CID 123165399
[(3R,5S)-6-acetyloxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 121290489
[(2R,3S,4S,5R,6R)-4-amino-3,5,6-trihydroxyoxan-2-yl]methyl dihydrogen phosphate
CID 10912218
[(3S,6R)-3,4,5-trihydroxy-6-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl dihydrogen phosphate
CID 70905911
[(3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate;2-amino-3-hydroxypropanoic acid
CID 174926111
[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate;2-amino-3-hydroxypropanoic acid
CID 175147018

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(phosphonooxymethyl)oxan-2-yl] acetate?
The IUPAC name of [(3S,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(phosphonooxymethyl)oxan-2-yl] acetate (CID 174982099) is [(3S,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(phosphonooxymethyl)oxan-2-yl] acetate.
What is the SMILES notation for [(3S,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(phosphonooxymethyl)oxan-2-yl] acetate?
The canonical SMILES for [(3S,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(phosphonooxymethyl)oxan-2-yl] acetate is CC(=O)OC1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H](O)[C@@H]1N.
What is the InChIKey of [(3S,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(phosphonooxymethyl)oxan-2-yl] acetate?
The InChIKey is OBFLXRXVMXFKLA-ZTVVOAFPSA-N. The full InChI is InChI=1S/C8H16NO9P/c1-3(10)17-8-5(9)7(12)6(11)4(18-8)2-16-19(13,14)15/h4-8,11-12H,2,9H2,1H3,(H2,13,14,15)/t4-,5+,6-,7-,8?/m1/s1.
What are the key properties of [(3S,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(phosphonooxymethyl)oxan-2-yl] acetate?
[(3S,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(phosphonooxymethyl)oxan-2-yl] acetate has a molecular weight of 301.19 g/mol, XLogP of -2.57, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(phosphonooxymethyl)oxan-2-yl] acetate is sourced from PubChem (CID 174982099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).