3-[5-(3-amino-3-hydroxyiminopropoxy)-2,3,4,6-tetrahydroxyhexoxy]-N'-hydroxypropanimidamide

C12H26N4O8 — CID 123709662

IUPAC3-[5-(3-amino-3-hydroxyiminopropoxy)-2,3,4,6-tetrahydroxyhexoxy]-N'-hydroxypropanimidamide
SMILESNC(CCOCC(O)C(O)C(O)C(CO)OCCC(N)=NO)=NO
InChIInChI=1S/C12H26N4O8/c13-9(15-21)1-3-23-6-7(18)11(19)12(20)8(5-17)24-4-2-10(14)16-22/h7-8,11-12,17-22H,1-6H2,(H2,13,15)(H2,14,16)
InChIKeyYIINEHWLEJGTDB-UHFFFAOYSA-N
MW354.36 g/mol
LogP-3.26
Rot. Bonds13

About 3-[5-(3-amino-3-hydroxyiminopropoxy)-2,3,4,6-tetrahydroxyhexoxy]-N'-hydroxypropanimidamide

3-[5-(3-amino-3-hydroxyiminopropoxy)-2,3,4,6-tetrahydroxyhexoxy]-N'-hydroxypropanimidamide (PubChem CID 123709662) has the molecular formula C12H26N4O8 and a molecular weight of 354.36 g/mol. Its IUPAC name is 3-[5-(3-amino-3-hydroxyiminopropoxy)-2,3,4,6-tetrahydroxyhexoxy]-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name3-[5-(3-amino-3-hydroxyiminopropoxy)-2,3,4,6-tetrahydroxyhexoxy]-N'-hydroxypropanimidamide
PubChem CID123709662
Molecular FormulaC12H26N4O8
Molecular Weight354.36 g/mol
Exact Mass354.18
IUPAC Name3-[5-(3-amino-3-hydroxyiminopropoxy)-2,3,4,6-tetrahydroxyhexoxy]-N'-hydroxypropanimidamide
SMILESNC(CCOCC(O)C(O)C(O)C(CO)OCCC(N)=NO)=NO
InChIInChI=1S/C12H26N4O8/c13-9(15-21)1-3-23-6-7(18)11(19)12(20)8(5-17)24-4-2-10(14)16-22/h7-8,11-12,17-22H,1-6H2,(H2,13,15)(H2,14,16)
InChIKeyYIINEHWLEJGTDB-UHFFFAOYSA-N
XLogP-3.26
TPSA216.60 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.36
LogP ≤ 5-3.26
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[4-(3-amino-3-hydroxyiminopropoxy)-2,3,5-trihydroxypentoxy]-N'-hydroxypropanimidamide
CID 123193325
3-[2-(3-amino-3-hydroxyiminopropoxy)-3,4,5,6-tetrahydroxyhexoxy]-N'-hydroxypropanimidamide
CID 123489894
N'-hydroxy-3-[3,4,5-tris(3-amino-3-hydroxyiminopropoxy)-2,6-dihydroxyhexoxy]propanimidamide
CID 123534499
N'-hydroxy-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentakis[(3Z)-3-amino-3-hydroxyiminopropoxy]hexoxy]propanimidamide
CID 58186608
1,5,6-tris(2-hydroxyethoxy)hexane-2,3,4-triol
CID 20813425
5-(2-hydroxyethoxy)hexane-1,2,3,4,6-pentol
CID 86156615
6-(2-hydroxyethoxy)hexane-1,2,3,4,5-pentol
CID 22287921
3-[3-(3-amino-3-hydroxyiminopropoxy)-2,2-bis[(3-amino-3-hydroxyiminopropoxy)methyl]propoxy]-N'-hydroxypropanimidamide
CID 76587956
6-[16-(2,3,4,5,6-pentahydroxyhexoxy)hexadecoxy]hexane-1,2,3,4,5-pentol
CID 550069
3-butan-2-yloxy-N'-hydroxypropanimidamide
CID 60904690
(2S,3R)-2,4-di(nonoxy)butane-1,3-diol
CID 175531574
2-butoxy-4-(2-butoxyethoxy)butane-1,3-diol
CID 91218180

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-amino-3-hydroxyiminopropoxy)-2,3,4,6-tetrahydroxyhexoxy]-N'-hydroxypropanimidamide?
The IUPAC name of 3-[5-(3-amino-3-hydroxyiminopropoxy)-2,3,4,6-tetrahydroxyhexoxy]-N'-hydroxypropanimidamide (CID 123709662) is 3-[5-(3-amino-3-hydroxyiminopropoxy)-2,3,4,6-tetrahydroxyhexoxy]-N'-hydroxypropanimidamide.
What is the SMILES notation for 3-[5-(3-amino-3-hydroxyiminopropoxy)-2,3,4,6-tetrahydroxyhexoxy]-N'-hydroxypropanimidamide?
The canonical SMILES for 3-[5-(3-amino-3-hydroxyiminopropoxy)-2,3,4,6-tetrahydroxyhexoxy]-N'-hydroxypropanimidamide is NC(CCOCC(O)C(O)C(O)C(CO)OCCC(N)=NO)=NO.
What is the InChIKey of 3-[5-(3-amino-3-hydroxyiminopropoxy)-2,3,4,6-tetrahydroxyhexoxy]-N'-hydroxypropanimidamide?
The InChIKey is YIINEHWLEJGTDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N4O8/c13-9(15-21)1-3-23-6-7(18)11(19)12(20)8(5-17)24-4-2-10(14)16-22/h7-8,11-12,17-22H,1-6H2,(H2,13,15)(H2,14,16).
What are the key properties of 3-[5-(3-amino-3-hydroxyiminopropoxy)-2,3,4,6-tetrahydroxyhexoxy]-N'-hydroxypropanimidamide?
3-[5-(3-amino-3-hydroxyiminopropoxy)-2,3,4,6-tetrahydroxyhexoxy]-N'-hydroxypropanimidamide has a molecular weight of 354.36 g/mol, XLogP of -3.26, 13 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-amino-3-hydroxyiminopropoxy)-2,3,4,6-tetrahydroxyhexoxy]-N'-hydroxypropanimidamide is sourced from PubChem (CID 123709662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).