(2R,3S,4R,5R,6R)-3,4,5,6-tetrahydroxy-2-(hydroxymethyl)oxane-3-carbonitrile

C7H11NO6 — CID 174599917

IUPAC(2R,3S,4R,5R,6R)-3,4,5,6-tetrahydroxy-2-(hydroxymethyl)oxane-3-carbonitrile
SMILESN#C[C@]1(O)[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1CO
InChIInChI=1S/C7H11NO6/c8-2-7(13)3(1-9)14-6(12)4(10)5(7)11/h3-6,9-13H,1H2/t3-,4-,5-,6-,7-/m1/s1
InChIKeyKXGYSNOELOHPFI-NYMZXIIRSA-N
MW205.17 g/mol
LogP-3.33
Rot. Bonds1

About (2R,3S,4R,5R,6R)-3,4,5,6-tetrahydroxy-2-(hydroxymethyl)oxane-3-carbonitrile

(2R,3S,4R,5R,6R)-3,4,5,6-tetrahydroxy-2-(hydroxymethyl)oxane-3-carbonitrile (PubChem CID 174599917) has the molecular formula C7H11NO6 and a molecular weight of 205.17 g/mol. Its IUPAC name is (2R,3S,4R,5R,6R)-3,4,5,6-tetrahydroxy-2-(hydroxymethyl)oxane-3-carbonitrile.

Molecular Properties

Compound Name(2R,3S,4R,5R,6R)-3,4,5,6-tetrahydroxy-2-(hydroxymethyl)oxane-3-carbonitrile
PubChem CID174599917
Molecular FormulaC7H11NO6
Molecular Weight205.17 g/mol
Exact Mass205.06
IUPAC Name(2R,3S,4R,5R,6R)-3,4,5,6-tetrahydroxy-2-(hydroxymethyl)oxane-3-carbonitrile
SMILESN#C[C@]1(O)[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1CO
InChIInChI=1S/C7H11NO6/c8-2-7(13)3(1-9)14-6(12)4(10)5(7)11/h3-6,9-13H,1H2/t3-,4-,5-,6-,7-/m1/s1
InChIKeyKXGYSNOELOHPFI-NYMZXIIRSA-N
XLogP-3.33
TPSA134.17 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.17
LogP ≤ 5-3.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanohydrins', 'substructure': 'N/A'}

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Related Compounds

(3R,4R,5R,6R)-5-amino-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 175530729
(2R,3R,4S,5S)-4,5-bis(hydroxymethyl)oxolane-2,3,4-triol
CID 57254767
(2S,3R,4R,5S,6R)-5-azido-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 90707173
(2R,3S,4S,5S,6S)-6-(hydroxymethyl)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-2,3,4,5-tetrol
CID 70500752
(3S,4S,5R,6S)-6-(hydroxymethyl)-5-[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-2,3,4,5-tetrol
CID 175006959
(3S,4R,5S,6R)-6-(hydroxymethyl)-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-2,3,4,5-tetrol
CID 122386513
(2R,3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile
CID 164603128
(2S,3R,4R,5S,6R)-5-benzyl-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 57206104
(2R,3S,4R,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-3-carbonitrile
CID 22875357
(2S)-4-(hydroxymethyl)oxetane-2,3-diol
CID 130341188
(2S,3S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,4,5-pentol
CID 134812037
(3R,4S,5S,6R)-3-(2-aminoethyl)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 91278110

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,6R)-3,4,5,6-tetrahydroxy-2-(hydroxymethyl)oxane-3-carbonitrile?
The IUPAC name of (2R,3S,4R,5R,6R)-3,4,5,6-tetrahydroxy-2-(hydroxymethyl)oxane-3-carbonitrile (CID 174599917) is (2R,3S,4R,5R,6R)-3,4,5,6-tetrahydroxy-2-(hydroxymethyl)oxane-3-carbonitrile.
What is the SMILES notation for (2R,3S,4R,5R,6R)-3,4,5,6-tetrahydroxy-2-(hydroxymethyl)oxane-3-carbonitrile?
The canonical SMILES for (2R,3S,4R,5R,6R)-3,4,5,6-tetrahydroxy-2-(hydroxymethyl)oxane-3-carbonitrile is N#C[C@]1(O)[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1CO.
What is the InChIKey of (2R,3S,4R,5R,6R)-3,4,5,6-tetrahydroxy-2-(hydroxymethyl)oxane-3-carbonitrile?
The InChIKey is KXGYSNOELOHPFI-NYMZXIIRSA-N. The full InChI is InChI=1S/C7H11NO6/c8-2-7(13)3(1-9)14-6(12)4(10)5(7)11/h3-6,9-13H,1H2/t3-,4-,5-,6-,7-/m1/s1.
What are the key properties of (2R,3S,4R,5R,6R)-3,4,5,6-tetrahydroxy-2-(hydroxymethyl)oxane-3-carbonitrile?
(2R,3S,4R,5R,6R)-3,4,5,6-tetrahydroxy-2-(hydroxymethyl)oxane-3-carbonitrile has a molecular weight of 205.17 g/mol, XLogP of -3.33, 1 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R,6R)-3,4,5,6-tetrahydroxy-2-(hydroxymethyl)oxane-3-carbonitrile is sourced from PubChem (CID 174599917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).