[(1R)-1-[[(2R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phosphonooxyoxan-4-yl]oxypropanoyl]amino]ethyl]-methoxyphosphinic acid

C14H28N2O13P2 — CID 10368460

IUPAC[(1R)-1-[[(2R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phosphonooxyoxan-4-yl]oxypropanoyl]amino]ethyl]-methoxyphosphinic acid
SMILESCOP(=O)(O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](OP(=O)(O)O)[C@@H]1NC(C)=O
InChIInChI=1S/C14H28N2O13P2/c1-6(13(20)16-8(3)30(21,22)26-4)27-12-10(15-7(2)18)14(29-31(23,24)25)28-9(5-17)11(12)19/h6,8-12,14,17,19H,5H2,1-4H3,(H,15,18)(H,16,20)(H,21,22)(H2,23,24,25)/t6-,8-,9-,10-,11-,12-,14+/m1/s1
InChIKeyRYSONDOFKQLPSJ-MADWNJRKSA-N
MW494.33 g/mol
LogP-2.25
Rot. Bonds10

About [(1R)-1-[[(2R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phosphonooxyoxan-4-yl]oxypropanoyl]amino]ethyl]-methoxyphosphinic acid

[(1R)-1-[[(2R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phosphonooxyoxan-4-yl]oxypropanoyl]amino]ethyl]-methoxyphosphinic acid (PubChem CID 10368460) has the molecular formula C14H28N2O13P2 and a molecular weight of 494.33 g/mol. Its IUPAC name is [(1R)-1-[[(2R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phosphonooxyoxan-4-yl]oxypropanoyl]amino]ethyl]-methoxyphosphinic acid.

Molecular Properties

Compound Name[(1R)-1-[[(2R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phosphonooxyoxan-4-yl]oxypropanoyl]amino]ethyl]-methoxyphosphinic acid
PubChem CID10368460
Molecular FormulaC14H28N2O13P2
Molecular Weight494.33 g/mol
Exact Mass494.11
IUPAC Name[(1R)-1-[[(2R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phosphonooxyoxan-4-yl]oxypropanoyl]amino]ethyl]-methoxyphosphinic acid
SMILESCOP(=O)(O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](OP(=O)(O)O)[C@@H]1NC(C)=O
InChIInChI=1S/C14H28N2O13P2/c1-6(13(20)16-8(3)30(21,22)26-4)27-12-10(15-7(2)18)14(29-31(23,24)25)28-9(5-17)11(12)19/h6,8-12,14,17,19H,5H2,1-4H3,(H,15,18)(H,16,20)(H,21,22)(H2,23,24,25)/t6-,8-,9-,10-,11-,12-,14+/m1/s1
InChIKeyRYSONDOFKQLPSJ-MADWNJRKSA-N
XLogP-2.25
TPSA230.41 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.33
LogP ≤ 5-2.25
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(1R)-1-[[(2R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phosphonooxyoxan-4-yl]oxypropanoyl]amino]ethyl]-methoxyphosphinic acid with MolForge

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Related Compounds

[(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
[(2R,3R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate
CID 126749105
(2R)-2-[[(2S)-2-[[(2R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phosphonooxyoxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-[[(2S)-6-amino-1-[[(2R)-1-[[(1R)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
CID 102011786
[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2-methylpropanoylamino)oxan-2-yl] dihydrogen phosphate
CID 101399420
azanium (2S)-2-[[(2R)-2-[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoate
CID 10970944
[(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)-2-[(2S,3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoic acid
CID 7058171
benzyl (2R)-2-[[(2R)-2-[(2R,3S,4R,5S,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxypropanoyl]amino]propanoate
CID 98045869
(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
N-[(3S,4S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]acetamide
CID 130460609
[(2R,3S,4S,5S,6R)-2-[(2R,3S,4R,5R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] dihydrogen phosphate
CID 91853368

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(2R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phosphonooxyoxan-4-yl]oxypropanoyl]amino]ethyl]-methoxyphosphinic acid?
The IUPAC name of [(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) is [(1R)-1-[[(2R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phosphonooxyoxan-4-yl]oxypropanoyl]amino]ethyl]-methoxyphosphinic acid.
What is the SMILES notation for [(1R)-1-[[(2R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phosphonooxyoxan-4-yl]oxypropanoyl]amino]ethyl]-methoxyphosphinic acid?
The canonical SMILES for [(1R)-1-[[(2R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phosphonooxyoxan-4-yl]oxypropanoyl]amino]ethyl]-methoxyphosphinic acid is COP(=O)(O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](OP(=O)(O)O)[C@@H]1NC(C)=O.
What is the InChIKey of [(1R)-1-[[(2R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phosphonooxyoxan-4-yl]oxypropanoyl]amino]ethyl]-methoxyphosphinic acid?
The InChIKey is RYSONDOFKQLPSJ-MADWNJRKSA-N. The full InChI is InChI=1S/C14H28N2O13P2/c1-6(13(20)16-8(3)30(21,22)26-4)27-12-10(15-7(2)18)14(29-31(23,24)25)28-9(5-17)11(12)19/h6,8-12,14,17,19H,5H2,1-4H3,(H,15,18)(H,16,20)(H,21,22)(H2,23,24,25)/t6-,8-,9-,10-,11-,12-,14+/m1/s1.
What are the key properties of [(1R)-1-[[(2R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phosphonooxyoxan-4-yl]oxypropanoyl]amino]ethyl]-methoxyphosphinic acid?
[(1R)-1-[[(2R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phosphonooxyoxan-4-yl]oxypropanoyl]amino]ethyl]-methoxyphosphinic acid has a molecular weight of 494.33 g/mol, XLogP of -2.25, 10 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[(2R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phosphonooxyoxan-4-yl]oxypropanoyl]amino]ethyl]-methoxyphosphinic acid is sourced from PubChem (CID 10368460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).