(3S,5S)-4-aminooxy-6-ethynyliodanuidyloxane-2,3,5-triol

C7H11INO5- — CID 163772112

IUPAC(3S,5S)-4-aminooxy-6-ethynyliodanuidyloxane-2,3,5-triol
SMILESC#C[I-]C1OC(O)[C@@H](O)C(ON)[C@@H]1O
InChIInChI=1S/C7H11INO5/c1-2-8-6-3(10)5(14-9)4(11)7(12)13-6/h1,3-7,10-12H,9H2/q-1/t3-,4-,5?,6?,7?/m0/s1
InChIKeyDKJOGYYXUGRDSD-PWSZLAETSA-N
MW316.07 g/mol
LogP-5.68
Rot. Bonds2

About (3S,5S)-4-aminooxy-6-ethynyliodanuidyloxane-2,3,5-triol

(3S,5S)-4-aminooxy-6-ethynyliodanuidyloxane-2,3,5-triol (PubChem CID 163772112) has the molecular formula C7H11INO5- and a molecular weight of 316.07 g/mol. Its IUPAC name is (3S,5S)-4-aminooxy-6-ethynyliodanuidyloxane-2,3,5-triol.

Molecular Properties

Compound Name(3S,5S)-4-aminooxy-6-ethynyliodanuidyloxane-2,3,5-triol
PubChem CID163772112
Molecular FormulaC7H11INO5-
Molecular Weight316.07 g/mol
Exact Mass315.97
IUPAC Name(3S,5S)-4-aminooxy-6-ethynyliodanuidyloxane-2,3,5-triol
SMILESC#C[I-]C1OC(O)[C@@H](O)C(ON)[C@@H]1O
InChIInChI=1S/C7H11INO5/c1-2-8-6-3(10)5(14-9)4(11)7(12)13-6/h1,3-7,10-12H,9H2/q-1/t3-,4-,5?,6?,7?/m0/s1
InChIKeyDKJOGYYXUGRDSD-PWSZLAETSA-N
XLogP-5.68
TPSA105.17 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.07
LogP ≤ 5-5.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(1S,2S,4R,5R)-6-aminooxycyclohexane-1,2,3,4,5-pentol
CID 91387854
(2R,3R,4R,5R)-4-aminooxy-6-(hydroxymethyl)-3-methoxyoxane-2,5-diol
CID 118274798
(3S,4S,5R)-5-aminooxy-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol
CID 67771232
prop-2-ynyl (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
CID 87621206
(3S,4S)-oxolane-2,3,4,5-tetrol
CID 89085944
(4S,5S)-6-ethynyloxane-2,3,4,5-tetrol
CID 130466601
6-ethynyloxane-2,3,4,5-tetrol
CID 75046996
5-ethyl-4-methoxyoxolane-2,3-diol
CID 74429889
4-aminooxy-3,5-dihydroxy-6-methoxyoxane-2-carboxylic acid
CID 145317527
(3R,4S,5S,6R)-4-methoxy-6-methyloxane-2,3,5-triol
CID 15558282
(2R,4R)-6-aminooxy-2-(hydroxymethyl)oxane-3,4-diol
CID 176683102
4-aminooxy-3,5-dihydroxy-6-methoxyoxane-2-carboxylic acid;ethane
CID 145317526

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-4-aminooxy-6-ethynyliodanuidyloxane-2,3,5-triol?
The IUPAC name of (3S,5S)-4-aminooxy-6-ethynyliodanuidyloxane-2,3,5-triol (CID 163772112) is (3S,5S)-4-aminooxy-6-ethynyliodanuidyloxane-2,3,5-triol.
What is the SMILES notation for (3S,5S)-4-aminooxy-6-ethynyliodanuidyloxane-2,3,5-triol?
The canonical SMILES for (3S,5S)-4-aminooxy-6-ethynyliodanuidyloxane-2,3,5-triol is C#C[I-]C1OC(O)[C@@H](O)C(ON)[C@@H]1O.
What is the InChIKey of (3S,5S)-4-aminooxy-6-ethynyliodanuidyloxane-2,3,5-triol?
The InChIKey is DKJOGYYXUGRDSD-PWSZLAETSA-N. The full InChI is InChI=1S/C7H11INO5/c1-2-8-6-3(10)5(14-9)4(11)7(12)13-6/h1,3-7,10-12H,9H2/q-1/t3-,4-,5?,6?,7?/m0/s1.
What are the key properties of (3S,5S)-4-aminooxy-6-ethynyliodanuidyloxane-2,3,5-triol?
(3S,5S)-4-aminooxy-6-ethynyliodanuidyloxane-2,3,5-triol has a molecular weight of 316.07 g/mol, XLogP of -5.68, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-4-aminooxy-6-ethynyliodanuidyloxane-2,3,5-triol is sourced from PubChem (CID 163772112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).