2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(phosphonooxymethyl)oxan-4-yl]oxypropanoic acid

C11H20NO11P — CID 66729509

IUPAC2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(phosphonooxymethyl)oxan-4-yl]oxypropanoic acid
SMILESCC(=O)N[C@@H]1[C@@H](OC(C)C(=O)O)[C@H](O)[C@@H](COP(=O)(O)O)O[C@@H]1O
InChIInChI=1S/C11H20NO11P/c1-4(10(15)16)22-9-7(12-5(2)13)11(17)23-6(8(9)14)3-21-24(18,19)20/h4,6-9,11,14,17H,3H2,1-2H3,(H,12,13)(H,15,16)(H2,18,19,20)/t4?,6-,7-,8-,9-,11+/m1/s1
InChIKeyNMEMTQKUEVNSPV-IWLMJBTDSA-N
MW373.25 g/mol
LogP-2.46
Rot. Bonds7

About 2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(phosphonooxymethyl)oxan-4-yl]oxypropanoic acid

2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(phosphonooxymethyl)oxan-4-yl]oxypropanoic acid (PubChem CID 66729509) has the molecular formula C11H20NO11P and a molecular weight of 373.25 g/mol. Its IUPAC name is 2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(phosphonooxymethyl)oxan-4-yl]oxypropanoic acid.

Molecular Properties

Compound Name2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(phosphonooxymethyl)oxan-4-yl]oxypropanoic acid
PubChem CID66729509
Molecular FormulaC11H20NO11P
Molecular Weight373.25 g/mol
Exact Mass373.08
IUPAC Name2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(phosphonooxymethyl)oxan-4-yl]oxypropanoic acid
SMILESCC(=O)N[C@@H]1[C@@H](OC(C)C(=O)O)[C@H](O)[C@@H](COP(=O)(O)O)O[C@@H]1O
InChIInChI=1S/C11H20NO11P/c1-4(10(15)16)22-9-7(12-5(2)13)11(17)23-6(8(9)14)3-21-24(18,19)20/h4,6-9,11,14,17H,3H2,1-2H3,(H,12,13)(H,15,16)(H2,18,19,20)/t4?,6-,7-,8-,9-,11+/m1/s1
InChIKeyNMEMTQKUEVNSPV-IWLMJBTDSA-N
XLogP-2.46
TPSA192.08 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.25
LogP ≤ 5-2.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(phosphonooxymethyl)oxan-4-yl]oxypropanoic acid
CID 24798720
(2R)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2-[(2R,3S,4R,5R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(phosphonooxymethyl)oxan-4-yl]oxypropanoic acid
CID 155802555
[(2R,3R,4R,5R,6R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl dihydrogen phosphate
CID 46936841
(2R)-2-[(2S,3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoic acid
CID 7058171
[(2S,3R,5R)-3-acetamido-4,5-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 90992669
sodium (5-acetamido-3,4,6-trihydroxyoxan-2-yl)methyl hydrogen phosphate
CID 163304471
2-[(2S,3R,4R,5S,6R)-3-acetamido-5-acetyloxy-2-hydroxy-6-(octadecanoyloxymethyl)oxan-4-yl]oxypropanoic acid
CID 22848782
[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoate
CID 18640662
[(2R,4S,5R)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 91746440
[(3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 167077165
[(2R,3S,4S,5S)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 46876838
[(2R,3S,4S,5S,6R)-6-[(2R,3S,4S,5S,6R)-2-[(2S,3S,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-[[(2S,3S,4S,5R,6R)-4-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(phosphonooxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl dihydrogen phosphate
CID 91858017

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(phosphonooxymethyl)oxan-4-yl]oxypropanoic acid?
The IUPAC name of 2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(phosphonooxymethyl)oxan-4-yl]oxypropanoic acid (CID 66729509) is 2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(phosphonooxymethyl)oxan-4-yl]oxypropanoic acid.
What is the SMILES notation for 2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(phosphonooxymethyl)oxan-4-yl]oxypropanoic acid?
The canonical SMILES for 2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(phosphonooxymethyl)oxan-4-yl]oxypropanoic acid is CC(=O)N[C@@H]1[C@@H](OC(C)C(=O)O)[C@H](O)[C@@H](COP(=O)(O)O)O[C@@H]1O.
What is the InChIKey of 2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(phosphonooxymethyl)oxan-4-yl]oxypropanoic acid?
The InChIKey is NMEMTQKUEVNSPV-IWLMJBTDSA-N. The full InChI is InChI=1S/C11H20NO11P/c1-4(10(15)16)22-9-7(12-5(2)13)11(17)23-6(8(9)14)3-21-24(18,19)20/h4,6-9,11,14,17H,3H2,1-2H3,(H,12,13)(H,15,16)(H2,18,19,20)/t4?,6-,7-,8-,9-,11+/m1/s1.
What are the key properties of 2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(phosphonooxymethyl)oxan-4-yl]oxypropanoic acid?
2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(phosphonooxymethyl)oxan-4-yl]oxypropanoic acid has a molecular weight of 373.25 g/mol, XLogP of -2.46, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(phosphonooxymethyl)oxan-4-yl]oxypropanoic acid is sourced from PubChem (CID 66729509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).