[(2R,3S,4S,5S,6R)-3,4,5-tris[3-(dihydroxyamino)propanoyloxy]-6-hydroxyoxan-2-yl]methyl 3-(dihydroxyamino)propanoate

C18H32N4O18 — CID 163157127

IUPAC[(2R,3S,4S,5S,6R)-3,4,5-tris[3-(dihydroxyamino)propanoyloxy]-6-hydroxyoxan-2-yl]methyl 3-(dihydroxyamino)propanoate
SMILESO=C(CCN(O)O)OC[C@H]1O[C@@H](O)[C@@H](OC(=O)CCN(O)O)[C@@H](OC(=O)CCN(O)O)[C@H]1OC(=O)CCN(O)O
InChIInChI=1S/C18H32N4O18/c23-11(1-5-19(28)29)36-9-10-15(38-12(24)2-6-20(30)31)16(39-13(25)3-7-21(32)33)17(18(27)37-10)40-14(26)4-8-22(34)35/h10,15-18,27-35H,1-9H2/t10-,15+,16+,17+,18-/m1/s1
InChIKeyPOEXIYIVHYMDIK-LGGLKNIISA-N
MW592.46 g/mol
LogP-3.14
Rot. Bonds17

About [(2R,3S,4S,5S,6R)-3,4,5-tris[3-(dihydroxyamino)propanoyloxy]-6-hydroxyoxan-2-yl]methyl 3-(dihydroxyamino)propanoate

[(2R,3S,4S,5S,6R)-3,4,5-tris[3-(dihydroxyamino)propanoyloxy]-6-hydroxyoxan-2-yl]methyl 3-(dihydroxyamino)propanoate (PubChem CID 163157127) has the molecular formula C18H32N4O18 and a molecular weight of 592.46 g/mol. Its IUPAC name is [(2R,3S,4S,5S,6R)-3,4,5-tris[3-(dihydroxyamino)propanoyloxy]-6-hydroxyoxan-2-yl]methyl 3-(dihydroxyamino)propanoate.

Molecular Properties

Compound Name[(2R,3S,4S,5S,6R)-3,4,5-tris[3-(dihydroxyamino)propanoyloxy]-6-hydroxyoxan-2-yl]methyl 3-(dihydroxyamino)propanoate
PubChem CID163157127
Molecular FormulaC18H32N4O18
Molecular Weight592.46 g/mol
Exact Mass592.17
IUPAC Name[(2R,3S,4S,5S,6R)-3,4,5-tris[3-(dihydroxyamino)propanoyloxy]-6-hydroxyoxan-2-yl]methyl 3-(dihydroxyamino)propanoate
SMILESO=C(CCN(O)O)OC[C@H]1O[C@@H](O)[C@@H](OC(=O)CCN(O)O)[C@@H](OC(=O)CCN(O)O)[C@H]1OC(=O)CCN(O)O
InChIInChI=1S/C18H32N4O18/c23-11(1-5-19(28)29)36-9-10-15(38-12(24)2-6-20(30)31)16(39-13(25)3-7-21(32)33)17(18(27)37-10)40-14(26)4-8-22(34)35/h10,15-18,27-35H,1-9H2/t10-,15+,16+,17+,18-/m1/s1
InChIKeyPOEXIYIVHYMDIK-LGGLKNIISA-N
XLogP-3.14
TPSA309.46 Ų
H-Bond Donors9
H-Bond Acceptors22
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500592.46
LogP ≤ 5-3.14
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1022

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
[(4S,5R,6S)-3,5-bis[(2-chloroacetyl)oxy]-2-[(2-chloroacetyl)oxymethyl]-6-hydroxyoxan-4-yl] propanoate
CID 89200516
[(2R,3S,4S,5R)-4-decanoyloxy-2-[[2-(dimethylamino)acetyl]oxymethyl]-5-hydroxyoxolan-3-yl] decanoate
CID 153365530
[(2R,3S,5R)-2-[4-(dimethylamino)butanoyloxymethyl]-5-hydroxy-4-[(Z)-octadec-9-enoyl]oxyoxolan-3-yl] (Z)-octadec-9-enoate
CID 165379660
[(3R,4S,6R)-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 90927785
[(3S,5S,6R)-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 118895544
[(2R,3S,4S,5R,6R)-3,4,5,6-tetra(butanoyloxy)oxan-2-yl]methyl butanoate
CID 3079328
[3,5-dihydroxy-4,6-bis[3-[hydroxy(oxido)amino]propanoyloxy]oxan-2-yl]methyl 3-[hydroxy(oxido)amino]propanoate
CID 163180208
[(2R,3S,4R,5R,6S)-5-acetamido-3,4-di(butanoyloxy)-6-hydroxyoxan-2-yl]methyl butanoate
CID 67368162
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)-3,4,5-tri(butanoyloxy)oxolan-2-yl]methyl butanoate
CID 130188370
[(2R,3S,4S,5R,6S)-3,4,5-tri(butanoyloxy)-6-methoxyoxan-2-yl]methyl butanoate
CID 146662906

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5S,6R)-3,4,5-tris[3-(dihydroxyamino)propanoyloxy]-6-hydroxyoxan-2-yl]methyl 3-(dihydroxyamino)propanoate?
The IUPAC name of [(2R,3S,4S,5S,6R)-3,4,5-tris[3-(dihydroxyamino)propanoyloxy]-6-hydroxyoxan-2-yl]methyl 3-(dihydroxyamino)propanoate (CID 163157127) is [(2R,3S,4S,5S,6R)-3,4,5-tris[3-(dihydroxyamino)propanoyloxy]-6-hydroxyoxan-2-yl]methyl 3-(dihydroxyamino)propanoate.
What is the SMILES notation for [(2R,3S,4S,5S,6R)-3,4,5-tris[3-(dihydroxyamino)propanoyloxy]-6-hydroxyoxan-2-yl]methyl 3-(dihydroxyamino)propanoate?
The canonical SMILES for [(2R,3S,4S,5S,6R)-3,4,5-tris[3-(dihydroxyamino)propanoyloxy]-6-hydroxyoxan-2-yl]methyl 3-(dihydroxyamino)propanoate is O=C(CCN(O)O)OC[C@H]1O[C@@H](O)[C@@H](OC(=O)CCN(O)O)[C@@H](OC(=O)CCN(O)O)[C@H]1OC(=O)CCN(O)O.
What is the InChIKey of [(2R,3S,4S,5S,6R)-3,4,5-tris[3-(dihydroxyamino)propanoyloxy]-6-hydroxyoxan-2-yl]methyl 3-(dihydroxyamino)propanoate?
The InChIKey is POEXIYIVHYMDIK-LGGLKNIISA-N. The full InChI is InChI=1S/C18H32N4O18/c23-11(1-5-19(28)29)36-9-10-15(38-12(24)2-6-20(30)31)16(39-13(25)3-7-21(32)33)17(18(27)37-10)40-14(26)4-8-22(34)35/h10,15-18,27-35H,1-9H2/t10-,15+,16+,17+,18-/m1/s1.
What are the key properties of [(2R,3S,4S,5S,6R)-3,4,5-tris[3-(dihydroxyamino)propanoyloxy]-6-hydroxyoxan-2-yl]methyl 3-(dihydroxyamino)propanoate?
[(2R,3S,4S,5S,6R)-3,4,5-tris[3-(dihydroxyamino)propanoyloxy]-6-hydroxyoxan-2-yl]methyl 3-(dihydroxyamino)propanoate has a molecular weight of 592.46 g/mol, XLogP of -3.14, 17 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5S,6R)-3,4,5-tris[3-(dihydroxyamino)propanoyloxy]-6-hydroxyoxan-2-yl]methyl 3-(dihydroxyamino)propanoate is sourced from PubChem (CID 163157127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).