[(2R,3R,4R,5R,6R)-5-acetamido-4-(2,2-dimethylpropanoyloxy)-3-methoxy-6-phosphonooxyoxan-2-yl]methyl 2,2-dimethylpropanoate

C19H34NO11P — CID 101335751

IUPAC[(2R,3R,4R,5R,6R)-5-acetamido-4-(2,2-dimethylpropanoyloxy)-3-methoxy-6-phosphonooxyoxan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCO[C@@H]1[C@H](OC(=O)C(C)(C)C)[C@@H](NC(C)=O)[C@@H](OP(=O)(O)O)O[C@@H]1COC(=O)C(C)(C)C
InChIInChI=1S/C19H34NO11P/c1-10(21)20-12-14(30-17(23)19(5,6)7)13(27-8)11(9-28-16(22)18(2,3)4)29-15(12)31-32(24,25)26/h11-15H,9H2,1-8H3,(H,20,21)(H2,24,25,26)/t11-,12-,13+,14-,15-/m1/s1
InChIKeyREEKUEAKTJYLJN-UXXRCYHCSA-N
MW483.45 g/mol
LogP0.89
Rot. Bonds7

About [(2R,3R,4R,5R,6R)-5-acetamido-4-(2,2-dimethylpropanoyloxy)-3-methoxy-6-phosphonooxyoxan-2-yl]methyl 2,2-dimethylpropanoate

[(2R,3R,4R,5R,6R)-5-acetamido-4-(2,2-dimethylpropanoyloxy)-3-methoxy-6-phosphonooxyoxan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 101335751) has the molecular formula C19H34NO11P and a molecular weight of 483.45 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6R)-5-acetamido-4-(2,2-dimethylpropanoyloxy)-3-methoxy-6-phosphonooxyoxan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R,6R)-5-acetamido-4-(2,2-dimethylpropanoyloxy)-3-methoxy-6-phosphonooxyoxan-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID101335751
Molecular FormulaC19H34NO11P
Molecular Weight483.45 g/mol
Exact Mass483.19
IUPAC Name[(2R,3R,4R,5R,6R)-5-acetamido-4-(2,2-dimethylpropanoyloxy)-3-methoxy-6-phosphonooxyoxan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCO[C@@H]1[C@H](OC(=O)C(C)(C)C)[C@@H](NC(C)=O)[C@@H](OP(=O)(O)O)O[C@@H]1COC(=O)C(C)(C)C
InChIInChI=1S/C19H34NO11P/c1-10(21)20-12-14(30-17(23)19(5,6)7)13(27-8)11(9-28-16(22)18(2,3)4)29-15(12)31-32(24,25)26/h11-15H,9H2,1-8H3,(H,20,21)(H2,24,25,26)/t11-,12-,13+,14-,15-/m1/s1
InChIKeyREEKUEAKTJYLJN-UXXRCYHCSA-N
XLogP0.89
TPSA166.92 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.45
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4S,5R,6S)-3-acetyloxy-4,5-bis(2,2-dimethylpropanoyloxy)-6-methoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 101180904
[(2R,3S,4S,5R,6S)-3,4-diacetyloxy-5-(2,2-dimethylpropanoyloxy)-6-methoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 101180901
[(2R,3R,4R,5R,6S)-5-acetamido-3-acetyloxy-6-acetylsulfanyl-4-(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 102260387
[(2R,3R,4R,5R,6S)-3,4,6-tris(2,2-dimethylpropanoyloxy)-5-hydroxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 141155693
[(3S,6R)-3,4-diacetyloxy-5-[(2-bromoacetyl)amino]-6-phosphonooxyoxan-2-yl]methyl acetate
CID 134832192
[(2R,3R,4S,5R,6S)-5-acetamido-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 1286720
[(2S,3S,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 7111644
[(3R,6S)-5-acetamido-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 134833389
[(2R,3S,4R,5R,6R)-4-(2,2-dimethylpropanoyloxy)-3-hydroxy-6-methoxy-5-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 10767905
[(2R,3R,4R,5R,6R,7R)-6-acetamido-3,4,5-triacetyloxy-7-methoxyoxepan-2-yl]methyl acetate
CID 102422064
methyl (2S,3S,4R,5R,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-phosphonooxyoxane-2-carboxylate
CID 16656269
[(3R,4R,6S)-3,4-diacetyloxy-5-[(2-azidoacetyl)amino]-6-phosphonooxyoxan-2-yl]methyl acetate
CID 58992376

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6R)-5-acetamido-4-(2,2-dimethylpropanoyloxy)-3-methoxy-6-phosphonooxyoxan-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(2R,3R,4R,5R,6R)-5-acetamido-4-(2,2-dimethylpropanoyloxy)-3-methoxy-6-phosphonooxyoxan-2-yl]methyl 2,2-dimethylpropanoate (CID 101335751) is [(2R,3R,4R,5R,6R)-5-acetamido-4-(2,2-dimethylpropanoyloxy)-3-methoxy-6-phosphonooxyoxan-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R,3R,4R,5R,6R)-5-acetamido-4-(2,2-dimethylpropanoyloxy)-3-methoxy-6-phosphonooxyoxan-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(2R,3R,4R,5R,6R)-5-acetamido-4-(2,2-dimethylpropanoyloxy)-3-methoxy-6-phosphonooxyoxan-2-yl]methyl 2,2-dimethylpropanoate is CO[C@@H]1[C@H](OC(=O)C(C)(C)C)[C@@H](NC(C)=O)[C@@H](OP(=O)(O)O)O[C@@H]1COC(=O)C(C)(C)C.
What is the InChIKey of [(2R,3R,4R,5R,6R)-5-acetamido-4-(2,2-dimethylpropanoyloxy)-3-methoxy-6-phosphonooxyoxan-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is REEKUEAKTJYLJN-UXXRCYHCSA-N. The full InChI is InChI=1S/C19H34NO11P/c1-10(21)20-12-14(30-17(23)19(5,6)7)13(27-8)11(9-28-16(22)18(2,3)4)29-15(12)31-32(24,25)26/h11-15H,9H2,1-8H3,(H,20,21)(H2,24,25,26)/t11-,12-,13+,14-,15-/m1/s1.
What are the key properties of [(2R,3R,4R,5R,6R)-5-acetamido-4-(2,2-dimethylpropanoyloxy)-3-methoxy-6-phosphonooxyoxan-2-yl]methyl 2,2-dimethylpropanoate?
[(2R,3R,4R,5R,6R)-5-acetamido-4-(2,2-dimethylpropanoyloxy)-3-methoxy-6-phosphonooxyoxan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 483.45 g/mol, XLogP of 0.89, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R,6R)-5-acetamido-4-(2,2-dimethylpropanoyloxy)-3-methoxy-6-phosphonooxyoxan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 101335751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).