(1S,2R,3S,4S,5R)-2,5-diamino-4-methoxycyclohexane-1,3-diol

C7H16N2O3 — CID 138571231

IUPAC(1S,2R,3S,4S,5R)-2,5-diamino-4-methoxycyclohexane-1,3-diol
SMILESCO[C@@H]1[C@@H](O)[C@H](N)[C@@H](O)C[C@H]1N
InChIInChI=1S/C7H16N2O3/c1-12-7-3(8)2-4(10)5(9)6(7)11/h3-7,10-11H,2,8-9H2,1H3/t3-,4+,5-,6+,7+/m1/s1
InChIKeyVETWMFBSXAWJLV-UOYQFSTFSA-N
MW176.22 g/mol
LogP-2.22
Rot. Bonds1

About (1S,2R,3S,4S,5R)-2,5-diamino-4-methoxycyclohexane-1,3-diol

(1S,2R,3S,4S,5R)-2,5-diamino-4-methoxycyclohexane-1,3-diol (PubChem CID 138571231) has the molecular formula C7H16N2O3 and a molecular weight of 176.22 g/mol. Its IUPAC name is (1S,2R,3S,4S,5R)-2,5-diamino-4-methoxycyclohexane-1,3-diol.

Molecular Properties

Compound Name(1S,2R,3S,4S,5R)-2,5-diamino-4-methoxycyclohexane-1,3-diol
PubChem CID138571231
Molecular FormulaC7H16N2O3
Molecular Weight176.22 g/mol
Exact Mass176.12
IUPAC Name(1S,2R,3S,4S,5R)-2,5-diamino-4-methoxycyclohexane-1,3-diol
SMILESCO[C@@H]1[C@@H](O)[C@H](N)[C@@H](O)C[C@H]1N
InChIInChI=1S/C7H16N2O3/c1-12-7-3(8)2-4(10)5(9)6(7)11/h3-7,10-11H,2,8-9H2,1H3/t3-,4+,5-,6+,7+/m1/s1
InChIKeyVETWMFBSXAWJLV-UOYQFSTFSA-N
XLogP-2.22
TPSA101.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 5-2.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (1S,2R,3S,4S,5R)-2,5-diamino-4-methoxycyclohexane-1,3-diol 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 (1S,2R,3S,4S,5R)-2,5-diamino-4-methoxycyclohexane-1,3-diol?
The IUPAC name of (1S,2R,3S,4S,5R)-2,5-diamino-4-methoxycyclohexane-1,3-diol (CID 138571231) is (1S,2R,3S,4S,5R)-2,5-diamino-4-methoxycyclohexane-1,3-diol.
What is the SMILES notation for (1S,2R,3S,4S,5R)-2,5-diamino-4-methoxycyclohexane-1,3-diol?
The canonical SMILES for (1S,2R,3S,4S,5R)-2,5-diamino-4-methoxycyclohexane-1,3-diol is CO[C@@H]1[C@@H](O)[C@H](N)[C@@H](O)C[C@H]1N.
What is the InChIKey of (1S,2R,3S,4S,5R)-2,5-diamino-4-methoxycyclohexane-1,3-diol?
The InChIKey is VETWMFBSXAWJLV-UOYQFSTFSA-N. The full InChI is InChI=1S/C7H16N2O3/c1-12-7-3(8)2-4(10)5(9)6(7)11/h3-7,10-11H,2,8-9H2,1H3/t3-,4+,5-,6+,7+/m1/s1.
What are the key properties of (1S,2R,3S,4S,5R)-2,5-diamino-4-methoxycyclohexane-1,3-diol?
(1S,2R,3S,4S,5R)-2,5-diamino-4-methoxycyclohexane-1,3-diol has a molecular weight of 176.22 g/mol, XLogP of -2.22, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4S,5R)-2,5-diamino-4-methoxycyclohexane-1,3-diol is sourced from PubChem (CID 138571231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).