(2R,3R,4S,5R)-2-(15N)azanyl-3,4,5,6-tetrahydroxy(113C)hexanenitrile

C6H12N2O4 — CID 11593529

IUPAC(2R,3R,4S,5R)-2-(15N)azanyl-3,4,5,6-tetrahydroxy(113C)hexanenitrile
SMILESN#[13C][C@@H]([15NH2])[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C6H12N2O4/c7-1-3(8)5(11)6(12)4(10)2-9/h3-6,9-12H,2,8H2/t3-,4-,5-,6-/m1/s1/i1+1,8+1
InChIKeyKPYSOEIBJBHDPC-QPLZHHGZSA-N
MW178.16 g/mol
LogP-3.09
Rot. Bonds4

About (2R,3R,4S,5R)-2-(15N)azanyl-3,4,5,6-tetrahydroxy(113C)hexanenitrile

(2R,3R,4S,5R)-2-(15N)azanyl-3,4,5,6-tetrahydroxy(113C)hexanenitrile (PubChem CID 11593529) has the molecular formula C6H12N2O4 and a molecular weight of 178.16 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(15N)azanyl-3,4,5,6-tetrahydroxy(113C)hexanenitrile.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(15N)azanyl-3,4,5,6-tetrahydroxy(113C)hexanenitrile
PubChem CID11593529
Molecular FormulaC6H12N2O4
Molecular Weight178.16 g/mol
Exact Mass178.08
IUPAC Name(2R,3R,4S,5R)-2-(15N)azanyl-3,4,5,6-tetrahydroxy(113C)hexanenitrile
SMILESN#[13C][C@@H]([15NH2])[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C6H12N2O4/c7-1-3(8)5(11)6(12)4(10)2-9/h3-6,9-12H,2,8H2/t3-,4-,5-,6-/m1/s1/i1+1,8+1
InChIKeyKPYSOEIBJBHDPC-QPLZHHGZSA-N
XLogP-3.09
TPSA130.73 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.16
LogP ≤ 5-3.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (2R,3R,4S,5R)-2-(15N)azanyl-3,4,5,6-tetrahydroxy(113C)hexanenitrile with MolForge

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Related Compounds

(3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanenitrile
CID 140521015
(2R,3S,4R,5R)-2,3,4,5,6,7-hexahydroxyheptanenitrile
CID 88610400
alumane;(2S,3S,4S,5S)-hexane-1,2,3,4,5,6-hexol;hydrate
CID 173000212
(2S,3S,4S,5S)-hexane-1,2,3,4,5,6-hexol;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 135394797
(2R,5S)-hexane-1,2,3,4,5,6-hexol
CID 88909362
(2R,3S,4S,5R)-hexane-1,2,3,4,5,6-hexol;(2R,3S,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 87912891
(2S,3S,4R)-1-aminopentane-1,2,3,4,5-pentol
CID 139898597
calcium;hexane-1,2,3,4,5,6-hexol;dichloride;dihydrate
CID 175024870
(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;iron
CID 173421469
(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;zinc
CID 88619828
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;methane
CID 155195650
CID 87266813
CID 87266813

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(15N)azanyl-3,4,5,6-tetrahydroxy(113C)hexanenitrile?
The IUPAC name of (2R,3R,4S,5R)-2-(15N)azanyl-3,4,5,6-tetrahydroxy(113C)hexanenitrile (CID 11593529) is (2R,3R,4S,5R)-2-(15N)azanyl-3,4,5,6-tetrahydroxy(113C)hexanenitrile.
What is the SMILES notation for (2R,3R,4S,5R)-2-(15N)azanyl-3,4,5,6-tetrahydroxy(113C)hexanenitrile?
The canonical SMILES for (2R,3R,4S,5R)-2-(15N)azanyl-3,4,5,6-tetrahydroxy(113C)hexanenitrile is N#[13C][C@@H]([15NH2])[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (2R,3R,4S,5R)-2-(15N)azanyl-3,4,5,6-tetrahydroxy(113C)hexanenitrile?
The InChIKey is KPYSOEIBJBHDPC-QPLZHHGZSA-N. The full InChI is InChI=1S/C6H12N2O4/c7-1-3(8)5(11)6(12)4(10)2-9/h3-6,9-12H,2,8H2/t3-,4-,5-,6-/m1/s1/i1+1,8+1.
What are the key properties of (2R,3R,4S,5R)-2-(15N)azanyl-3,4,5,6-tetrahydroxy(113C)hexanenitrile?
(2R,3R,4S,5R)-2-(15N)azanyl-3,4,5,6-tetrahydroxy(113C)hexanenitrile has a molecular weight of 178.16 g/mol, XLogP of -3.09, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-(15N)azanyl-3,4,5,6-tetrahydroxy(113C)hexanenitrile is sourced from PubChem (CID 11593529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).