[(1R)-1,2-dicyano-2-iminoethyl]-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]azanium

C9H13N4O4+ — CID 7195833

IUPAC[(1R)-1,2-dicyano-2-iminoethyl]-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]azanium
SMILES[H]/N=C(\C#N)[C@H](C#N)[NH2+][C@@H]1OC[C@@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C9H12N4O4/c10-1-4(12)5(2-11)13-9-8(16)7(15)6(14)3-17-9/h5-9,12-16H,3H2/p+1/b12-4+/t5-,6+,7+,8+,9+/m0/s1
InChIKeyKXWIKNCIJBMFHU-ZOSKCKANSA-O
MW241.23 g/mol
LogP-3.58
Rot. Bonds3

About [(1R)-1,2-dicyano-2-iminoethyl]-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]azanium

[(1R)-1,2-dicyano-2-iminoethyl]-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]azanium (PubChem CID 7195833) has the molecular formula C9H13N4O4+ and a molecular weight of 241.23 g/mol. Its IUPAC name is [(1R)-1,2-dicyano-2-iminoethyl]-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]azanium.

Molecular Properties

Compound Name[(1R)-1,2-dicyano-2-iminoethyl]-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]azanium
PubChem CID7195833
Molecular FormulaC9H13N4O4+
Molecular Weight241.23 g/mol
Exact Mass241.09
IUPAC Name[(1R)-1,2-dicyano-2-iminoethyl]-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]azanium
SMILES[H]/N=C(\C#N)[C@H](C#N)[NH2+][C@@H]1OC[C@@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C9H12N4O4/c10-1-4(12)5(2-11)13-9-8(16)7(15)6(14)3-17-9/h5-9,12-16H,3H2/p+1/b12-4+/t5-,6+,7+,8+,9+/m0/s1
InChIKeyKXWIKNCIJBMFHU-ZOSKCKANSA-O
XLogP-3.58
TPSA157.96 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.23
LogP ≤ 5-3.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze [(1R)-1,2-dicyano-2-iminoethyl]-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]azanium 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 [(1R)-1,2-dicyano-2-iminoethyl]-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]azanium?
The IUPAC name of [(1R)-1,2-dicyano-2-iminoethyl]-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]azanium (CID 7195833) is [(1R)-1,2-dicyano-2-iminoethyl]-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]azanium.
What is the SMILES notation for [(1R)-1,2-dicyano-2-iminoethyl]-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]azanium?
The canonical SMILES for [(1R)-1,2-dicyano-2-iminoethyl]-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]azanium is [H]/N=C(\C#N)[C@H](C#N)[NH2+][C@@H]1OC[C@@H](O)[C@@H](O)[C@H]1O.
What is the InChIKey of [(1R)-1,2-dicyano-2-iminoethyl]-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]azanium?
The InChIKey is KXWIKNCIJBMFHU-ZOSKCKANSA-O. The full InChI is InChI=1S/C9H12N4O4/c10-1-4(12)5(2-11)13-9-8(16)7(15)6(14)3-17-9/h5-9,12-16H,3H2/p+1/b12-4+/t5-,6+,7+,8+,9+/m0/s1.
What are the key properties of [(1R)-1,2-dicyano-2-iminoethyl]-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]azanium?
[(1R)-1,2-dicyano-2-iminoethyl]-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]azanium has a molecular weight of 241.23 g/mol, XLogP of -3.58, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1,2-dicyano-2-iminoethyl]-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]azanium is sourced from PubChem (CID 7195833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).