(3R,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolane-2-carbonitrile

C7H11NO5 — CID 139291537

IUPAC(3R,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolane-2-carbonitrile
SMILESN#CC1(CO)O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C7H11NO5/c8-2-7(3-10)6(12)5(11)4(1-9)13-7/h4-6,9-12H,1,3H2/t4-,5-,6-,7?/m1/s1
InChIKeyMVVQPHZDTVHKAC-RKEPMNIXSA-N
MW189.17 g/mol
LogP-2.65
Rot. Bonds2

About (3R,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolane-2-carbonitrile

(3R,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolane-2-carbonitrile (PubChem CID 139291537) has the molecular formula C7H11NO5 and a molecular weight of 189.17 g/mol. Its IUPAC name is (3R,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolane-2-carbonitrile.

Molecular Properties

Compound Name(3R,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolane-2-carbonitrile
PubChem CID139291537
Molecular FormulaC7H11NO5
Molecular Weight189.17 g/mol
Exact Mass189.06
IUPAC Name(3R,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolane-2-carbonitrile
SMILESN#CC1(CO)O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C7H11NO5/c8-2-7(3-10)6(12)5(11)4(1-9)13-7/h4-6,9-12H,1,3H2/t4-,5-,6-,7?/m1/s1
InChIKeyMVVQPHZDTVHKAC-RKEPMNIXSA-N
XLogP-2.65
TPSA113.94 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.17
LogP ≤ 5-2.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (3R,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolane-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolane-2-carbonitrile?
The IUPAC name of (3R,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolane-2-carbonitrile (CID 139291537) is (3R,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolane-2-carbonitrile.
What is the SMILES notation for (3R,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolane-2-carbonitrile?
The canonical SMILES for (3R,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolane-2-carbonitrile is N#CC1(CO)O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (3R,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolane-2-carbonitrile?
The InChIKey is MVVQPHZDTVHKAC-RKEPMNIXSA-N. The full InChI is InChI=1S/C7H11NO5/c8-2-7(3-10)6(12)5(11)4(1-9)13-7/h4-6,9-12H,1,3H2/t4-,5-,6-,7?/m1/s1.
What are the key properties of (3R,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolane-2-carbonitrile?
(3R,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolane-2-carbonitrile has a molecular weight of 189.17 g/mol, XLogP of -2.65, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolane-2-carbonitrile is sourced from PubChem (CID 139291537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).