(3S,4R,5S)-3,4,5,6-tetrahydroxyoxane-2-carbonitrile

C6H9NO5 — CID 66728010

IUPAC(3S,4R,5S)-3,4,5,6-tetrahydroxyoxane-2-carbonitrile
SMILESN#CC1OC(O)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C6H9NO5/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-6,8-11H/t2?,3-,4-,5+,6?/m1/s1
InChIKeyCJTBBLNWHCDHTB-DOGODKFUSA-N
MW175.14 g/mol
LogP-2.69
Rot. Bonds

About (3S,4R,5S)-3,4,5,6-tetrahydroxyoxane-2-carbonitrile

(3S,4R,5S)-3,4,5,6-tetrahydroxyoxane-2-carbonitrile (PubChem CID 66728010) has the molecular formula C6H9NO5 and a molecular weight of 175.14 g/mol. Its IUPAC name is (3S,4R,5S)-3,4,5,6-tetrahydroxyoxane-2-carbonitrile.

Molecular Properties

Compound Name(3S,4R,5S)-3,4,5,6-tetrahydroxyoxane-2-carbonitrile
PubChem CID66728010
Molecular FormulaC6H9NO5
Molecular Weight175.14 g/mol
Exact Mass175.05
IUPAC Name(3S,4R,5S)-3,4,5,6-tetrahydroxyoxane-2-carbonitrile
SMILESN#CC1OC(O)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C6H9NO5/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-6,8-11H/t2?,3-,4-,5+,6?/m1/s1
InChIKeyCJTBBLNWHCDHTB-DOGODKFUSA-N
XLogP-2.69
TPSA113.94 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.14
LogP ≤ 5-2.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

6-ethynyloxane-2,3,4,5-tetrol
CID 75046996
(4S,5S)-6-ethynyloxane-2,3,4,5-tetrol
CID 130466601
(3S,4S)-oxolane-2,3,4,5-tetrol
CID 89085944
(3R,4R,5R,6R)-6-methyloxane-2,3,4,5-tetrol;hydrate
CID 135391148
(2R,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;hydrate
CID 174454865
(3R,4R,5R,6S)-6-methyl(213C)oxane-2,3,4,5-tetrol
CID 90472741
CID 171369816
CID 171369816
(3S,4R,5S,6S)-6-methyl(213C)oxane-2,3,4,5-tetrol
CID 101369112
(2R,3R,4S,5R,6R)-6-methyloxane-2,3,4,5-tetrol;(2R,3S,4R,5S,6S)-6-methyloxane-2,3,4,5-tetrol
CID 129314639
(3S,4R,5R)-6-methyloxane-2,3,4,5-tetrol
CID 59897521
(2S,3R,4S,5R,6S)-6-aminooxane-2,3,4,5-tetrol
CID 134274851
(2R,3R,4S,5R,6R)-6-(hydroxy(113C)methyl)oxane-2,3,4,5-tetrol
CID 11344362

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S)-3,4,5,6-tetrahydroxyoxane-2-carbonitrile?
The IUPAC name of (3S,4R,5S)-3,4,5,6-tetrahydroxyoxane-2-carbonitrile (CID 66728010) is (3S,4R,5S)-3,4,5,6-tetrahydroxyoxane-2-carbonitrile.
What is the SMILES notation for (3S,4R,5S)-3,4,5,6-tetrahydroxyoxane-2-carbonitrile?
The canonical SMILES for (3S,4R,5S)-3,4,5,6-tetrahydroxyoxane-2-carbonitrile is N#CC1OC(O)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of (3S,4R,5S)-3,4,5,6-tetrahydroxyoxane-2-carbonitrile?
The InChIKey is CJTBBLNWHCDHTB-DOGODKFUSA-N. The full InChI is InChI=1S/C6H9NO5/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-6,8-11H/t2?,3-,4-,5+,6?/m1/s1.
What are the key properties of (3S,4R,5S)-3,4,5,6-tetrahydroxyoxane-2-carbonitrile?
(3S,4R,5S)-3,4,5,6-tetrahydroxyoxane-2-carbonitrile has a molecular weight of 175.14 g/mol, XLogP of -2.69, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S)-3,4,5,6-tetrahydroxyoxane-2-carbonitrile is sourced from PubChem (CID 66728010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).