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

C6H9NO4 — CID 54434302

IUPAC(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile
SMILESN#CC1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C6H9NO4/c7-1-3-5(9)6(10)4(2-8)11-3/h3-6,8-10H,2H2/t3?,4-,5+,6-/m1/s1
InChIKeyWJQXALYNOKXJDE-JPCDQAEASA-N
MW159.14 g/mol
LogP-2.01
Rot. Bonds1

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

(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile (PubChem CID 54434302) has the molecular formula C6H9NO4 and a molecular weight of 159.14 g/mol. Its IUPAC name is (3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile.

Molecular Properties

Compound Name(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile
PubChem CID54434302
Molecular FormulaC6H9NO4
Molecular Weight159.14 g/mol
Exact Mass159.05
IUPAC Name(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile
SMILESN#CC1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C6H9NO4/c7-1-3-5(9)6(10)4(2-8)11-3/h3-6,8-10H,2H2/t3?,4-,5+,6-/m1/s1
InChIKeyWJQXALYNOKXJDE-JPCDQAEASA-N
XLogP-2.01
TPSA93.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.14
LogP ≤ 5-2.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile?
The IUPAC name of (3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile (CID 54434302) is (3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile.
What is the SMILES notation for (3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile?
The canonical SMILES for (3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile is N#CC1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile?
The InChIKey is WJQXALYNOKXJDE-JPCDQAEASA-N. The full InChI is InChI=1S/C6H9NO4/c7-1-3-5(9)6(10)4(2-8)11-3/h3-6,8-10H,2H2/t3?,4-,5+,6-/m1/s1.
What are the key properties of (3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile?
(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile has a molecular weight of 159.14 g/mol, XLogP of -2.01, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile is sourced from PubChem (CID 54434302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).