(4S,5R,6R)-3,5-diamino-4-hydroxy-6-methyloxan-2-one

C6H12N2O3 — CID 163587675

IUPAC(4S,5R,6R)-3,5-diamino-4-hydroxy-6-methyloxan-2-one
SMILESC[C@H]1OC(=O)C(N)[C@@H](O)[C@H]1N
InChIInChI=1S/C6H12N2O3/c1-2-3(7)5(9)4(8)6(10)11-2/h2-5,9H,7-8H2,1H3/t2-,3+,4?,5+/m1/s1
InChIKeyGMVRYRLIPDXSFD-UOFNXBMGSA-N
MW160.17 g/mol
LogP-2.05
Rot. Bonds

About (4S,5R,6R)-3,5-diamino-4-hydroxy-6-methyloxan-2-one

(4S,5R,6R)-3,5-diamino-4-hydroxy-6-methyloxan-2-one (PubChem CID 163587675) has the molecular formula C6H12N2O3 and a molecular weight of 160.17 g/mol. Its IUPAC name is (4S,5R,6R)-3,5-diamino-4-hydroxy-6-methyloxan-2-one.

Molecular Properties

Compound Name(4S,5R,6R)-3,5-diamino-4-hydroxy-6-methyloxan-2-one
PubChem CID163587675
Molecular FormulaC6H12N2O3
Molecular Weight160.17 g/mol
Exact Mass160.08
IUPAC Name(4S,5R,6R)-3,5-diamino-4-hydroxy-6-methyloxan-2-one
SMILESC[C@H]1OC(=O)C(N)[C@@H](O)[C@H]1N
InChIInChI=1S/C6H12N2O3/c1-2-3(7)5(9)4(8)6(10)11-2/h2-5,9H,7-8H2,1H3/t2-,3+,4?,5+/m1/s1
InChIKeyGMVRYRLIPDXSFD-UOFNXBMGSA-N
XLogP-2.05
TPSA98.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 5-2.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S,5R,6R)-3,5-diamino-4-hydroxy-6-methyloxan-2-one?
The IUPAC name of (4S,5R,6R)-3,5-diamino-4-hydroxy-6-methyloxan-2-one (CID 163587675) is (4S,5R,6R)-3,5-diamino-4-hydroxy-6-methyloxan-2-one.
What is the SMILES notation for (4S,5R,6R)-3,5-diamino-4-hydroxy-6-methyloxan-2-one?
The canonical SMILES for (4S,5R,6R)-3,5-diamino-4-hydroxy-6-methyloxan-2-one is C[C@H]1OC(=O)C(N)[C@@H](O)[C@H]1N.
What is the InChIKey of (4S,5R,6R)-3,5-diamino-4-hydroxy-6-methyloxan-2-one?
The InChIKey is GMVRYRLIPDXSFD-UOFNXBMGSA-N. The full InChI is InChI=1S/C6H12N2O3/c1-2-3(7)5(9)4(8)6(10)11-2/h2-5,9H,7-8H2,1H3/t2-,3+,4?,5+/m1/s1.
What are the key properties of (4S,5R,6R)-3,5-diamino-4-hydroxy-6-methyloxan-2-one?
(4S,5R,6R)-3,5-diamino-4-hydroxy-6-methyloxan-2-one has a molecular weight of 160.17 g/mol, XLogP of -2.05, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6R)-3,5-diamino-4-hydroxy-6-methyloxan-2-one is sourced from PubChem (CID 163587675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).