[(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

C16H29N2O14P — CID 170518359

IUPAC[(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
SMILESCC(=O)NC1[C@@H](OP(=O)(O)O[C@@H]2O[C@H](CO)C(O)C(O)[C@H]2NC(C)=O)OC(CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C16H29N2O14P/c1-5(21)17-9-13(25)11(23)7(3-19)29-15(9)31-33(27,28)32-16-10(18-6(2)22)14(26)12(24)8(4-20)30-16/h7-16,19-20,23-26H,3-4H2,1-2H3,(H,17,21)(H,18,22)(H,27,28)/t7-,8?,9-,10?,11?,12-,13?,14-,15+,16-/m1/s1
InChIKeyMINZEOXFJDPYBU-AJJCWPAISA-N
MW504.38 g/mol
LogP-4.99
Rot. Bonds8

About [(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

[(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 (PubChem CID 170518359) has the molecular formula C16H29N2O14P and a molecular weight of 504.38 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID170518359
Molecular FormulaC16H29N2O14P
Molecular Weight504.38 g/mol
Exact Mass504.14
IUPAC Name[(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
SMILESCC(=O)NC1[C@@H](OP(=O)(O)O[C@@H]2O[C@H](CO)C(O)C(O)[C@H]2NC(C)=O)OC(CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C16H29N2O14P/c1-5(21)17-9-13(25)11(23)7(3-19)29-15(9)31-33(27,28)32-16-10(18-6(2)22)14(26)12(24)8(4-20)30-16/h7-16,19-20,23-26H,3-4H2,1-2H3,(H,17,21)(H,18,22)(H,27,28)/t7-,8?,9-,10?,11?,12-,13?,14-,15+,16-/m1/s1
InChIKeyMINZEOXFJDPYBU-AJJCWPAISA-N
XLogP-4.99
TPSA253.80 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500504.38
LogP ≤ 5-4.99
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(2R,3R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate
CID 126749105
tris[(2R,3S,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
CID 155101872
[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [(2R,3S,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl hydrogen phosphate
CID 91846204
N-[(2R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide
CID 70905078
N-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxy(213C)oxan-3-yl]acetamide
CID 11687336
N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxy(213C)oxan-3-yl]acetamide
CID 11608397
[(2R,3S,4R,5S,6S)-5-acetamido-6-(2-aminoethoxy)-3,4-dihydroxyoxan-2-yl]methyl [(2R,3S,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate
CID 101205392
N-[(2R,3R,4R,5S,6R)-2-ethoxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 7573789
[5-acetamido-6-[[5-acetamido-6-[[5-acetamido-6-[1-(aziridin-2-yl)propan-2-yloxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-hydroxyphosphoryl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-hydroxyphosphoryl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] [3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate
CID 126667362
[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenyl] hydrogen phosphate
CID 122706590
phosphoric acid;N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 135349447
N-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-propan-2-yloxyoxan-3-yl]acetamide
CID 7659071

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)NC1[C@@H](OP(=O)(O)O[C@@H]2O[C@H](CO)C(O)C(O)[C@H]2NC(C)=O)OC(CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(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?
The InChIKey is MINZEOXFJDPYBU-AJJCWPAISA-N. The full InChI is InChI=1S/C16H29N2O14P/c1-5(21)17-9-13(25)11(23)7(3-19)29-15(9)31-33(27,28)32-16-10(18-6(2)22)14(26)12(24)8(4-20)30-16/h7-16,19-20,23-26H,3-4H2,1-2H3,(H,17,21)(H,18,22)(H,27,28)/t7-,8?,9-,10?,11?,12-,13?,14-,15+,16-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 504.38 g/mol, XLogP of -4.99, 8 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 170518359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).