[3,5-dihydroxy-4,6-bis[3-[hydroxy(oxido)amino]propanoyloxy]oxan-2-yl]methyl 3-[hydroxy(oxido)amino]propanoate

C15H24N3O15-3 — CID 163180208

IUPAC[3,5-dihydroxy-4,6-bis[3-[hydroxy(oxido)amino]propanoyloxy]oxan-2-yl]methyl 3-[hydroxy(oxido)amino]propanoate
SMILESO=C(CCN([O-])O)OCC1OC(OC(=O)CCN([O-])O)C(O)C(OC(=O)CCN([O-])O)C1O
InChIInChI=1S/C15H24N3O15/c19-9(1-4-16(24)25)30-7-8-12(22)14(32-10(20)2-5-17(26)27)13(23)15(31-8)33-11(21)3-6-18(28)29/h8,12-15,22-24,26,28H,1-7H2/q-3
InChIKeyUVNITVMTKPGWIV-UHFFFAOYSA-N
MW486.36 g/mol
LogP-2.83
Rot. Bonds13

About [3,5-dihydroxy-4,6-bis[3-[hydroxy(oxido)amino]propanoyloxy]oxan-2-yl]methyl 3-[hydroxy(oxido)amino]propanoate

[3,5-dihydroxy-4,6-bis[3-[hydroxy(oxido)amino]propanoyloxy]oxan-2-yl]methyl 3-[hydroxy(oxido)amino]propanoate (PubChem CID 163180208) has the molecular formula C15H24N3O15-3 and a molecular weight of 486.36 g/mol. Its IUPAC name is [3,5-dihydroxy-4,6-bis[3-[hydroxy(oxido)amino]propanoyloxy]oxan-2-yl]methyl 3-[hydroxy(oxido)amino]propanoate.

Molecular Properties

Compound Name[3,5-dihydroxy-4,6-bis[3-[hydroxy(oxido)amino]propanoyloxy]oxan-2-yl]methyl 3-[hydroxy(oxido)amino]propanoate
PubChem CID163180208
Molecular FormulaC15H24N3O15-3
Molecular Weight486.36 g/mol
Exact Mass486.12
IUPAC Name[3,5-dihydroxy-4,6-bis[3-[hydroxy(oxido)amino]propanoyloxy]oxan-2-yl]methyl 3-[hydroxy(oxido)amino]propanoate
SMILESO=C(CCN([O-])O)OCC1OC(OC(=O)CCN([O-])O)C(O)C(OC(=O)CCN([O-])O)C1O
InChIInChI=1S/C15H24N3O15/c19-9(1-4-16(24)25)30-7-8-12(22)14(32-10(20)2-5-17(26)27)13(23)15(31-8)33-11(21)3-6-18(28)29/h8,12-15,22-24,26,28H,1-7H2/q-3
InChIKeyUVNITVMTKPGWIV-UHFFFAOYSA-N
XLogP-2.83
TPSA268.18 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.36
LogP ≤ 5-2.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

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

[6-hydroxy-3,4-bis[3-[hydroxy(oxido)amino]propanoyloxy]-5-prop-2-enoyloxyoxan-2-yl]methyl 3-[hydroxy(oxido)amino]propanoate
CID 163150706
[(2R,3S,4S,5R,6R)-3,4-dihydroxy-5,6-bis(3-nitropropanoyloxy)oxan-2-yl]methyl 3-nitropropanoate
CID 14693833
[(2R,3S,4S,5S,6R)-3,4,5-tris[3-(dihydroxyamino)propanoyloxy]-6-hydroxyoxan-2-yl]methyl 3-(dihydroxyamino)propanoate
CID 163157127
[(2R,3S,4S,5R,6S)-6-[2-(dihydroxyamino)acetyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-(dihydroxyamino)acetate
CID 163139537
[(2R,3R,4S,5R,6S)-4,6-bis(2,2-dimethylpropanoyloxy)-3,5-dihydroxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 100926788
[(2R,3R,4R)-3,4,5-tri(butanoyloxy)oxolan-2-yl]methyl butanoate
CID 130188370
[(2R,3S,4S,5R,6R)-5-butanoyloxy-6-ethoxy-3,4-dihydroxyoxan-2-yl]methyl butanoate
CID 102355622
[(2R,3S,4S,5R,6R)-3,4,5,6-tetra(butanoyloxy)oxan-2-yl]methyl butanoate
CID 3079328
4-[[(3R,4S,6S)-3,5-dihydroxy-4,6-dimethoxyoxan-2-yl]methoxy]-4-oxobutanoic acid
CID 140885524
4-[3,5-dihydroxy-2-methoxy-6-(methoxymethyl)oxan-4-yl]oxy-4-oxobutanoic acid
CID 135215318
1-O-ethyl 4-O-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[(4-ethoxy-4-oxobutanoyl)oxy]oxan-2-yl]methyl] butanedioate
CID 10033376
[(2R,3R,4R,5S)-5-[4-(dimethylamino)butanoyloxy]-2-[4-(dimethylamino)butanoyloxymethyl]-4-(3-methylbutanoyloxy)oxolan-3-yl] 3-methylbutanoate
CID 165379739

Frequently Asked Questions

What is the IUPAC name of [3,5-dihydroxy-4,6-bis[3-[hydroxy(oxido)amino]propanoyloxy]oxan-2-yl]methyl 3-[hydroxy(oxido)amino]propanoate?
The IUPAC name of [3,5-dihydroxy-4,6-bis[3-[hydroxy(oxido)amino]propanoyloxy]oxan-2-yl]methyl 3-[hydroxy(oxido)amino]propanoate (CID 163180208) is [3,5-dihydroxy-4,6-bis[3-[hydroxy(oxido)amino]propanoyloxy]oxan-2-yl]methyl 3-[hydroxy(oxido)amino]propanoate.
What is the SMILES notation for [3,5-dihydroxy-4,6-bis[3-[hydroxy(oxido)amino]propanoyloxy]oxan-2-yl]methyl 3-[hydroxy(oxido)amino]propanoate?
The canonical SMILES for [3,5-dihydroxy-4,6-bis[3-[hydroxy(oxido)amino]propanoyloxy]oxan-2-yl]methyl 3-[hydroxy(oxido)amino]propanoate is O=C(CCN([O-])O)OCC1OC(OC(=O)CCN([O-])O)C(O)C(OC(=O)CCN([O-])O)C1O.
What is the InChIKey of [3,5-dihydroxy-4,6-bis[3-[hydroxy(oxido)amino]propanoyloxy]oxan-2-yl]methyl 3-[hydroxy(oxido)amino]propanoate?
The InChIKey is UVNITVMTKPGWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N3O15/c19-9(1-4-16(24)25)30-7-8-12(22)14(32-10(20)2-5-17(26)27)13(23)15(31-8)33-11(21)3-6-18(28)29/h8,12-15,22-24,26,28H,1-7H2/q-3.
What are the key properties of [3,5-dihydroxy-4,6-bis[3-[hydroxy(oxido)amino]propanoyloxy]oxan-2-yl]methyl 3-[hydroxy(oxido)amino]propanoate?
[3,5-dihydroxy-4,6-bis[3-[hydroxy(oxido)amino]propanoyloxy]oxan-2-yl]methyl 3-[hydroxy(oxido)amino]propanoate has a molecular weight of 486.36 g/mol, XLogP of -2.83, 13 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dihydroxy-4,6-bis[3-[hydroxy(oxido)amino]propanoyloxy]oxan-2-yl]methyl 3-[hydroxy(oxido)amino]propanoate is sourced from PubChem (CID 163180208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).