2-[(2R,4R,5R)-2-(2-azidoethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]isoindole-1,3-dione

C16H18N4O7 — CID 140589424

IUPAC2-[(2R,4R,5R)-2-(2-azidoethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]isoindole-1,3-dione
SMILES[N-]=[N+]=NCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H18N4O7/c17-19-18-5-6-26-16-11(13(23)12(22)10(7-21)27-16)20-14(24)8-3-1-2-4-9(8)15(20)25/h1-4,10-13,16,21-23H,5-7H2/t10?,11?,12-,13+,16+/m0/s1
InChIKeySAYZGXAHUVLPSQ-CXRJLBHSSA-N
MW378.34 g/mol
LogP-0.58
Rot. Bonds6

About 2-[(2R,4R,5R)-2-(2-azidoethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]isoindole-1,3-dione

2-[(2R,4R,5R)-2-(2-azidoethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]isoindole-1,3-dione (PubChem CID 140589424) has the molecular formula C16H18N4O7 and a molecular weight of 378.34 g/mol. Its IUPAC name is 2-[(2R,4R,5R)-2-(2-azidoethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2R,4R,5R)-2-(2-azidoethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]isoindole-1,3-dione
PubChem CID140589424
Molecular FormulaC16H18N4O7
Molecular Weight378.34 g/mol
Exact Mass378.12
IUPAC Name2-[(2R,4R,5R)-2-(2-azidoethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]isoindole-1,3-dione
SMILES[N-]=[N+]=NCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H18N4O7/c17-19-18-5-6-26-16-11(13(23)12(22)10(7-21)27-16)20-14(24)8-3-1-2-4-9(8)15(20)25/h1-4,10-13,16,21-23H,5-7H2/t10?,11?,12-,13+,16+/m0/s1
InChIKeySAYZGXAHUVLPSQ-CXRJLBHSSA-N
XLogP-0.58
TPSA165.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.34
LogP ≤ 5-0.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[2-(2-aminoethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]isoindole-1,3-dione
CID 142450334
2-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]isoindole-1,3-dione
CID 11045531
(2R,3S,4R,5S,6S)-2-(2-azidoethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 94855039
(2R,3S,5S)-2-(2-azidoethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 90070178
(2R,3S,4R,5R,6R)-6-(2-azidoethoxy)-2-(hydroxymethyl)-5-[(4-phenylphenyl)methylamino]oxane-3,4-diol
CID 101359997
2-[(3S,4R,5S)-6-ethyl-4,5-dihydroxy-2-methoxyoxan-3-yl]isoindole-1,3-dione
CID 161128246
2-[(3R,4R,5S,6R)-6-(aminomethyl)-4,5-dihydroxy-2-methoxyoxan-3-yl]isoindole-1,3-dione
CID 138634619
2-[(2S,3R,4R,5R,6S)-5-hydroxy-6-(hydroxymethyl)-2-methoxy-4-phenylmethoxyoxan-3-yl]isoindole-1,3-dione
CID 98049477
(2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-6-(2-azidoethoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10201667
(2R,3S,5R)-2-(3-azidopropoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71167926
N-[(2R,3R,4R,5R,6R)-2-(2-azidoethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;(2R,3R,4S,5S,6R)-2-(2-azidoethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 166771598
2-[(2R,3R,4R,5S,6R)-5-[[(4aR,6S,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(6-azidohexoxy)-4-hydroxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione
CID 102171626

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4R,5R)-2-(2-azidoethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]isoindole-1,3-dione?
The IUPAC name of 2-[(2R,4R,5R)-2-(2-azidoethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]isoindole-1,3-dione (CID 140589424) is 2-[(2R,4R,5R)-2-(2-azidoethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(2R,4R,5R)-2-(2-azidoethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[(2R,4R,5R)-2-(2-azidoethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]isoindole-1,3-dione is [N-]=[N+]=NCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[(2R,4R,5R)-2-(2-azidoethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]isoindole-1,3-dione?
The InChIKey is SAYZGXAHUVLPSQ-CXRJLBHSSA-N. The full InChI is InChI=1S/C16H18N4O7/c17-19-18-5-6-26-16-11(13(23)12(22)10(7-21)27-16)20-14(24)8-3-1-2-4-9(8)15(20)25/h1-4,10-13,16,21-23H,5-7H2/t10?,11?,12-,13+,16+/m0/s1.
What are the key properties of 2-[(2R,4R,5R)-2-(2-azidoethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]isoindole-1,3-dione?
2-[(2R,4R,5R)-2-(2-azidoethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]isoindole-1,3-dione has a molecular weight of 378.34 g/mol, XLogP of -0.58, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4R,5R)-2-(2-azidoethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 140589424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).