N-hydroxy-5-[[(2S,3S,4R,5R,6S)-2,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-3-yl]carbamoyl]furan-2-amine oxide

C19H24N2O13 — CID 163136637

IUPACN-hydroxy-5-[[(2S,3S,4R,5R,6S)-2,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-3-yl]carbamoyl]furan-2-amine oxide
SMILESCC(=O)OC[C@@H]1O[C@@H](OC(C)=O)[C@@H](NC(=O)c2ccc([NH+]([O-])O)o2)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C19H24N2O13/c1-8(22)29-7-13-16(30-9(2)23)17(31-10(3)24)15(19(34-13)32-11(4)25)20-18(26)12-5-6-14(33-12)21(27)28/h5-6,13,15-17,19,21,27H,7H2,1-4H3,(H,20,26)/t13-,15-,16-,17+,19+/m0/s1
InChIKeyIESGSGOUDSPVLG-VNDHCKRVSA-N
MW488.40 g/mol
LogP-1.50
Rot. Bonds8

About N-hydroxy-5-[[(2S,3S,4R,5R,6S)-2,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-3-yl]carbamoyl]furan-2-amine oxide

N-hydroxy-5-[[(2S,3S,4R,5R,6S)-2,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-3-yl]carbamoyl]furan-2-amine oxide (PubChem CID 163136637) has the molecular formula C19H24N2O13 and a molecular weight of 488.40 g/mol. Its IUPAC name is N-hydroxy-5-[[(2S,3S,4R,5R,6S)-2,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-3-yl]carbamoyl]furan-2-amine oxide.

Molecular Properties

Compound NameN-hydroxy-5-[[(2S,3S,4R,5R,6S)-2,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-3-yl]carbamoyl]furan-2-amine oxide
PubChem CID163136637
Molecular FormulaC19H24N2O13
Molecular Weight488.40 g/mol
Exact Mass488.13
IUPAC NameN-hydroxy-5-[[(2S,3S,4R,5R,6S)-2,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-3-yl]carbamoyl]furan-2-amine oxide
SMILESCC(=O)OC[C@@H]1O[C@@H](OC(C)=O)[C@@H](NC(=O)c2ccc([NH+]([O-])O)o2)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C19H24N2O13/c1-8(22)29-7-13-16(30-9(2)23)17(31-10(3)24)15(19(34-13)32-11(4)25)20-18(26)12-5-6-14(33-12)21(27)28/h5-6,13,15-17,19,21,27H,7H2,1-4H3,(H,20,26)/t13-,15-,16-,17+,19+/m0/s1
InChIKeyIESGSGOUDSPVLG-VNDHCKRVSA-N
XLogP-1.50
TPSA204.40 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.40
LogP ≤ 5-1.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3S,4S,5R,6R)-3,4,6-triacetyloxy-5-(furan-2-carbonylamino)oxan-2-yl]methyl acetate
CID 124528026
[(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
[(3R,4R,5S)-3,4,6-triacetyloxy-5-benzamidooxan-2-yl]methyl acetate
CID 134554132
[(3R,4R)-3,4,6-triacetyloxy-5-benzamidooxan-2-yl]methyl acetate
CID 118891119
[(2S,3R,4R,5R,6R)-3,4,6-triacetyloxy-5-[(4-fluorobenzoyl)amino]oxan-2-yl]methyl acetate
CID 129421492
[(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[(2-phenylacetyl)amino]oxan-2-yl]methyl acetate
CID 67206377
[(2S,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-[(2-phenylacetyl)amino]oxan-2-yl]methyl acetate
CID 124717891
[3,4,6-triacetyloxy-5-[(4-acetyloxybenzoyl)amino]oxan-2-yl]methyl acetate
CID 5082995
[(2S,3R,4S,5R,6R)-3,4,6-triacetyloxy-5-[(2-chlorobenzoyl)amino]oxan-2-yl]methyl acetate
CID 51730242
[(2S,3R,4R,5S,6S)-3,4,6-triacetyloxy-5-[(2-chlorobenzoyl)amino]oxan-2-yl]methyl acetate
CID 40928509

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-5-[[(2S,3S,4R,5R,6S)-2,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-3-yl]carbamoyl]furan-2-amine oxide?
The IUPAC name of N-hydroxy-5-[[(2S,3S,4R,5R,6S)-2,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-3-yl]carbamoyl]furan-2-amine oxide (CID 163136637) is N-hydroxy-5-[[(2S,3S,4R,5R,6S)-2,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-3-yl]carbamoyl]furan-2-amine oxide.
What is the SMILES notation for N-hydroxy-5-[[(2S,3S,4R,5R,6S)-2,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-3-yl]carbamoyl]furan-2-amine oxide?
The canonical SMILES for N-hydroxy-5-[[(2S,3S,4R,5R,6S)-2,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-3-yl]carbamoyl]furan-2-amine oxide is CC(=O)OC[C@@H]1O[C@@H](OC(C)=O)[C@@H](NC(=O)c2ccc([NH+]([O-])O)o2)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of N-hydroxy-5-[[(2S,3S,4R,5R,6S)-2,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-3-yl]carbamoyl]furan-2-amine oxide?
The InChIKey is IESGSGOUDSPVLG-VNDHCKRVSA-N. The full InChI is InChI=1S/C19H24N2O13/c1-8(22)29-7-13-16(30-9(2)23)17(31-10(3)24)15(19(34-13)32-11(4)25)20-18(26)12-5-6-14(33-12)21(27)28/h5-6,13,15-17,19,21,27H,7H2,1-4H3,(H,20,26)/t13-,15-,16-,17+,19+/m0/s1.
What are the key properties of N-hydroxy-5-[[(2S,3S,4R,5R,6S)-2,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-3-yl]carbamoyl]furan-2-amine oxide?
N-hydroxy-5-[[(2S,3S,4R,5R,6S)-2,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-3-yl]carbamoyl]furan-2-amine oxide has a molecular weight of 488.40 g/mol, XLogP of -1.50, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-5-[[(2S,3S,4R,5R,6S)-2,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-3-yl]carbamoyl]furan-2-amine oxide is sourced from PubChem (CID 163136637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).