[(2R,3S,4R,5R)-5-acetamido-3,4-bis[(2-deuterioacetyl)oxy]-6-hydroxyoxan-2-yl]methyl 2-deuterioacetate

C14H21NO9 — CID 141003252

IUPAC[(2R,3S,4R,5R)-5-acetamido-3,4-bis[(2-deuterioacetyl)oxy]-6-hydroxyoxan-2-yl]methyl 2-deuterioacetate
SMILES[2H]CC(=O)OC[C@H]1OC(O)[C@H](NC(C)=O)[C@@H](OC(=O)C[2H])[C@@H]1OC(=O)C[2H]
InChIInChI=1S/C14H21NO9/c1-6(16)15-11-13(23-9(4)19)12(22-8(3)18)10(24-14(11)20)5-21-7(2)17/h10-14,20H,5H2,1-4H3,(H,15,16)/t10-,11-,12-,13-,14?/m1/s1/i2D,3D,4D
InChIKeyHUQNDNAQVPCTFV-XWMKMARSSA-N
MW350.34 g/mol
LogP-1.37
Rot. Bonds8

About [(2R,3S,4R,5R)-5-acetamido-3,4-bis[(2-deuterioacetyl)oxy]-6-hydroxyoxan-2-yl]methyl 2-deuterioacetate

[(2R,3S,4R,5R)-5-acetamido-3,4-bis[(2-deuterioacetyl)oxy]-6-hydroxyoxan-2-yl]methyl 2-deuterioacetate (PubChem CID 141003252) has the molecular formula C14H21NO9 and a molecular weight of 350.34 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-acetamido-3,4-bis[(2-deuterioacetyl)oxy]-6-hydroxyoxan-2-yl]methyl 2-deuterioacetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-acetamido-3,4-bis[(2-deuterioacetyl)oxy]-6-hydroxyoxan-2-yl]methyl 2-deuterioacetate
PubChem CID141003252
Molecular FormulaC14H21NO9
Molecular Weight350.34 g/mol
Exact Mass350.14
IUPAC Name[(2R,3S,4R,5R)-5-acetamido-3,4-bis[(2-deuterioacetyl)oxy]-6-hydroxyoxan-2-yl]methyl 2-deuterioacetate
SMILES[2H]CC(=O)OC[C@H]1OC(O)[C@H](NC(C)=O)[C@@H](OC(=O)C[2H])[C@@H]1OC(=O)C[2H]
InChIInChI=1S/C14H21NO9/c1-6(16)15-11-13(23-9(4)19)12(22-8(3)18)10(24-14(11)20)5-21-7(2)17/h10-14,20H,5H2,1-4H3,(H,15,16)/t10-,11-,12-,13-,14?/m1/s1/i2D,3D,4D
InChIKeyHUQNDNAQVPCTFV-XWMKMARSSA-N
XLogP-1.37
TPSA137.46 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.34
LogP ≤ 5-1.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4R,5R)-5-acetamido-3,4-diacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 12903143
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-[(2-deuterioacetyl)amino]-6-hydroxyoxan-2-yl]methyl acetate
CID 141132930
[(3S,4R)-5-acetamido-4-acetyloxy-6-hydroxy-2-(hydroxymethyl)oxan-3-yl] acetate
CID 71312900
[(3S,4R,5R)-5-acetamido-3,4-diacetyloxy-6-chlorooxan-2-yl]methyl acetate
CID 178100528
[(3R,4R)-5-acetamido-3,4-diacetyloxy-6-chlorooxan-2-yl]methyl acetate
CID 166604485
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-chlorooxan-2-yl]methyl acetate
CID 11100622
[(2R,3S,4R,5R,6S)-5-acetamido-3,4-di(butanoyloxy)-6-hydroxyoxan-2-yl]methyl butanoate
CID 67368162
[(3S,4R,6R)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 24802160
[(2R,3S,4R,5R)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 2817447
[(2R,3R,4S,5R,6S)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 26470295
[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl acetate
CID 10787445
[(3R,6S)-5-acetamido-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 134833389

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-acetamido-3,4-bis[(2-deuterioacetyl)oxy]-6-hydroxyoxan-2-yl]methyl 2-deuterioacetate?
The IUPAC name of [(2R,3S,4R,5R)-5-acetamido-3,4-bis[(2-deuterioacetyl)oxy]-6-hydroxyoxan-2-yl]methyl 2-deuterioacetate (CID 141003252) is [(2R,3S,4R,5R)-5-acetamido-3,4-bis[(2-deuterioacetyl)oxy]-6-hydroxyoxan-2-yl]methyl 2-deuterioacetate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-acetamido-3,4-bis[(2-deuterioacetyl)oxy]-6-hydroxyoxan-2-yl]methyl 2-deuterioacetate?
The canonical SMILES for [(2R,3S,4R,5R)-5-acetamido-3,4-bis[(2-deuterioacetyl)oxy]-6-hydroxyoxan-2-yl]methyl 2-deuterioacetate is [2H]CC(=O)OC[C@H]1OC(O)[C@H](NC(C)=O)[C@@H](OC(=O)C[2H])[C@@H]1OC(=O)C[2H].
What is the InChIKey of [(2R,3S,4R,5R)-5-acetamido-3,4-bis[(2-deuterioacetyl)oxy]-6-hydroxyoxan-2-yl]methyl 2-deuterioacetate?
The InChIKey is HUQNDNAQVPCTFV-XWMKMARSSA-N. The full InChI is InChI=1S/C14H21NO9/c1-6(16)15-11-13(23-9(4)19)12(22-8(3)18)10(24-14(11)20)5-21-7(2)17/h10-14,20H,5H2,1-4H3,(H,15,16)/t10-,11-,12-,13-,14?/m1/s1/i2D,3D,4D.
What are the key properties of [(2R,3S,4R,5R)-5-acetamido-3,4-bis[(2-deuterioacetyl)oxy]-6-hydroxyoxan-2-yl]methyl 2-deuterioacetate?
[(2R,3S,4R,5R)-5-acetamido-3,4-bis[(2-deuterioacetyl)oxy]-6-hydroxyoxan-2-yl]methyl 2-deuterioacetate has a molecular weight of 350.34 g/mol, XLogP of -1.37, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-acetamido-3,4-bis[(2-deuterioacetyl)oxy]-6-hydroxyoxan-2-yl]methyl 2-deuterioacetate is sourced from PubChem (CID 141003252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).