[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2-methylpropanoylamino)oxan-2-yl] dihydrogen phosphate

C10H20NO9P — CID 101399420

IUPAC[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2-methylpropanoylamino)oxan-2-yl] dihydrogen phosphate
SMILESCC(C)C(=O)N[C@H]1[C@@H](OP(=O)(O)O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C10H20NO9P/c1-4(2)9(15)11-6-8(14)7(13)5(3-12)19-10(6)20-21(16,17)18/h4-8,10,12-14H,3H2,1-2H3,(H,11,15)(H2,16,17,18)/t5-,6-,7-,8-,10-/m1/s1
InChIKeyBCZDIRVBOQDJEE-VRRGKTLJSA-N
MW329.24 g/mol
LogP-2.32
Rot. Bonds5

About [(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2-methylpropanoylamino)oxan-2-yl] dihydrogen phosphate

[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2-methylpropanoylamino)oxan-2-yl] dihydrogen phosphate (PubChem CID 101399420) has the molecular formula C10H20NO9P and a molecular weight of 329.24 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2-methylpropanoylamino)oxan-2-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2-methylpropanoylamino)oxan-2-yl] dihydrogen phosphate
PubChem CID101399420
Molecular FormulaC10H20NO9P
Molecular Weight329.24 g/mol
Exact Mass329.09
IUPAC Name[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2-methylpropanoylamino)oxan-2-yl] dihydrogen phosphate
SMILESCC(C)C(=O)N[C@H]1[C@@H](OP(=O)(O)O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C10H20NO9P/c1-4(2)9(15)11-6-8(14)7(13)5(3-12)19-10(6)20-21(16,17)18/h4-8,10,12-14H,3H2,1-2H3,(H,11,15)(H2,16,17,18)/t5-,6-,7-,8-,10-/m1/s1
InChIKeyBCZDIRVBOQDJEE-VRRGKTLJSA-N
XLogP-2.32
TPSA165.78 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.24
LogP ≤ 5-2.32
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate
CID 126749105
[(2S,3R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [(2R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate
CID 170518359
tris[(2R,3S,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
CID 155101872
[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] dihydrogen phosphate
CID 134857855
[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate
CID 67794900
[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate
CID 58434201
[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate
CID 12773693
[(1R)-1-[[(2R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phosphonooxyoxan-4-yl]oxypropanoyl]amino]ethyl]phosphonic acid
CID 10480279
[(1R)-1-[[(2R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phosphonooxyoxan-4-yl]oxypropanoyl]amino]ethyl]-methoxyphosphinic acid
CID 10368460
N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-propan-2-yloxyoxan-3-yl]acetamide
CID 7573802
N-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-propan-2-yloxyoxan-3-yl]acetamide
CID 7659071
N-[(2S,3S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-propan-2-yloxyoxan-3-yl]acetamide
CID 7659073

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2-methylpropanoylamino)oxan-2-yl] dihydrogen phosphate?
The IUPAC name of [(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2-methylpropanoylamino)oxan-2-yl] dihydrogen phosphate (CID 101399420) is [(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2-methylpropanoylamino)oxan-2-yl] dihydrogen phosphate.
What is the SMILES notation for [(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2-methylpropanoylamino)oxan-2-yl] dihydrogen phosphate?
The canonical SMILES for [(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2-methylpropanoylamino)oxan-2-yl] dihydrogen phosphate is CC(C)C(=O)N[C@H]1[C@@H](OP(=O)(O)O)O[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2-methylpropanoylamino)oxan-2-yl] dihydrogen phosphate?
The InChIKey is BCZDIRVBOQDJEE-VRRGKTLJSA-N. The full InChI is InChI=1S/C10H20NO9P/c1-4(2)9(15)11-6-8(14)7(13)5(3-12)19-10(6)20-21(16,17)18/h4-8,10,12-14H,3H2,1-2H3,(H,11,15)(H2,16,17,18)/t5-,6-,7-,8-,10-/m1/s1.
What are the key properties of [(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2-methylpropanoylamino)oxan-2-yl] dihydrogen phosphate?
[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2-methylpropanoylamino)oxan-2-yl] dihydrogen phosphate has a molecular weight of 329.24 g/mol, XLogP of -2.32, 5 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2-methylpropanoylamino)oxan-2-yl] dihydrogen phosphate is sourced from PubChem (CID 101399420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).