1-[(2R,4S,5R,6R)-5-amino-6-[(1R,2R)-3-amino-1,2-dihydroxypropyl]-4-hydroxy-2-phenylmethoxyoxan-2-yl]ethanone

C17H26N2O6 — CID 176972994

IUPAC1-[(2R,4S,5R,6R)-5-amino-6-[(1R,2R)-3-amino-1,2-dihydroxypropyl]-4-hydroxy-2-phenylmethoxyoxan-2-yl]ethanone
SMILESCC(=O)[C@@]1(OCc2ccccc2)C[C@H](O)[C@@H](N)[C@H]([C@H](O)[C@H](O)CN)O1
InChIInChI=1S/C17H26N2O6/c1-10(20)17(24-9-11-5-3-2-4-6-11)7-12(21)14(19)16(25-17)15(23)13(22)8-18/h2-6,12-16,21-23H,7-9,18-19H2,1H3/t12-,13+,14+,15+,16+,17+/m0/s1
InChIKeyCEOGFHUACSQCLX-XXJXLTMMSA-N
MW354.40 g/mol
LogP-1.35
Rot. Bonds7

About 1-[(2R,4S,5R,6R)-5-amino-6-[(1R,2R)-3-amino-1,2-dihydroxypropyl]-4-hydroxy-2-phenylmethoxyoxan-2-yl]ethanone

1-[(2R,4S,5R,6R)-5-amino-6-[(1R,2R)-3-amino-1,2-dihydroxypropyl]-4-hydroxy-2-phenylmethoxyoxan-2-yl]ethanone (PubChem CID 176972994) has the molecular formula C17H26N2O6 and a molecular weight of 354.40 g/mol. Its IUPAC name is 1-[(2R,4S,5R,6R)-5-amino-6-[(1R,2R)-3-amino-1,2-dihydroxypropyl]-4-hydroxy-2-phenylmethoxyoxan-2-yl]ethanone.

Molecular Properties

Compound Name1-[(2R,4S,5R,6R)-5-amino-6-[(1R,2R)-3-amino-1,2-dihydroxypropyl]-4-hydroxy-2-phenylmethoxyoxan-2-yl]ethanone
PubChem CID176972994
Molecular FormulaC17H26N2O6
Molecular Weight354.40 g/mol
Exact Mass354.18
IUPAC Name1-[(2R,4S,5R,6R)-5-amino-6-[(1R,2R)-3-amino-1,2-dihydroxypropyl]-4-hydroxy-2-phenylmethoxyoxan-2-yl]ethanone
SMILESCC(=O)[C@@]1(OCc2ccccc2)C[C@H](O)[C@@H](N)[C@H]([C@H](O)[C@H](O)CN)O1
InChIInChI=1S/C17H26N2O6/c1-10(20)17(24-9-11-5-3-2-4-6-11)7-12(21)14(19)16(25-17)15(23)13(22)8-18/h2-6,12-16,21-23H,7-9,18-19H2,1H3/t12-,13+,14+,15+,16+,17+/m0/s1
InChIKeyCEOGFHUACSQCLX-XXJXLTMMSA-N
XLogP-1.35
TPSA148.26 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 5-1.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R,6R)-5-amino-6-[(1R,2R)-3-amino-1,2-dihydroxypropyl]-4-hydroxy-2-phenylmethoxyoxan-2-yl]ethanone?
The IUPAC name of 1-[(2R,4S,5R,6R)-5-amino-6-[(1R,2R)-3-amino-1,2-dihydroxypropyl]-4-hydroxy-2-phenylmethoxyoxan-2-yl]ethanone (CID 176972994) is 1-[(2R,4S,5R,6R)-5-amino-6-[(1R,2R)-3-amino-1,2-dihydroxypropyl]-4-hydroxy-2-phenylmethoxyoxan-2-yl]ethanone.
What is the SMILES notation for 1-[(2R,4S,5R,6R)-5-amino-6-[(1R,2R)-3-amino-1,2-dihydroxypropyl]-4-hydroxy-2-phenylmethoxyoxan-2-yl]ethanone?
The canonical SMILES for 1-[(2R,4S,5R,6R)-5-amino-6-[(1R,2R)-3-amino-1,2-dihydroxypropyl]-4-hydroxy-2-phenylmethoxyoxan-2-yl]ethanone is CC(=O)[C@@]1(OCc2ccccc2)C[C@H](O)[C@@H](N)[C@H]([C@H](O)[C@H](O)CN)O1.
What is the InChIKey of 1-[(2R,4S,5R,6R)-5-amino-6-[(1R,2R)-3-amino-1,2-dihydroxypropyl]-4-hydroxy-2-phenylmethoxyoxan-2-yl]ethanone?
The InChIKey is CEOGFHUACSQCLX-XXJXLTMMSA-N. The full InChI is InChI=1S/C17H26N2O6/c1-10(20)17(24-9-11-5-3-2-4-6-11)7-12(21)14(19)16(25-17)15(23)13(22)8-18/h2-6,12-16,21-23H,7-9,18-19H2,1H3/t12-,13+,14+,15+,16+,17+/m0/s1.
What are the key properties of 1-[(2R,4S,5R,6R)-5-amino-6-[(1R,2R)-3-amino-1,2-dihydroxypropyl]-4-hydroxy-2-phenylmethoxyoxan-2-yl]ethanone?
1-[(2R,4S,5R,6R)-5-amino-6-[(1R,2R)-3-amino-1,2-dihydroxypropyl]-4-hydroxy-2-phenylmethoxyoxan-2-yl]ethanone has a molecular weight of 354.40 g/mol, XLogP of -1.35, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5R,6R)-5-amino-6-[(1R,2R)-3-amino-1,2-dihydroxypropyl]-4-hydroxy-2-phenylmethoxyoxan-2-yl]ethanone is sourced from PubChem (CID 176972994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).