3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;(3S)-3-amino-6-(hydroxymethyl)-5-propan-2-yloxan-2-ol;(3S)-6-(hydroxymethyl)-3-methyl-5-propan-2-yloxan-2-ol

C25H52N2O11 — CID 172578816

IUPAC3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;(3S)-3-amino-6-(hydroxymethyl)-5-propan-2-yloxan-2-ol;(3S)-6-(hydroxymethyl)-3-methyl-5-propan-2-yloxan-2-ol
SMILESCC(C)C1C[C@H](C)C(O)OC1CO.CC(C)C1C[C@H](N)C(O)OC1CO.NC1C(O)OC(CO)C(O)C1O
InChIInChI=1S/C10H20O3.C9H19NO3.C6H13NO5/c1-6(2)8-4-7(3)10(12)13-9(8)5-11;1-5(2)6-3-7(10)9(12)13-8(6)4-11;7-3-5(10)4(9)2(1-8)12-6(3)11/h6-12H,4-5H2,1-3H3;5-9,11-12H,3-4,10H2,1-2H3;2-6,8-11H,1,7H2/t7-,8?,9?,10?;6?,7-,8?,9?;/m00./s1
InChIKeyAEUJNKCSGBJRFN-DFFJYHRWSA-N
MW556.69 g/mol
LogP-2.58
Rot. Bonds5

About 3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;(3S)-3-amino-6-(hydroxymethyl)-5-propan-2-yloxan-2-ol;(3S)-6-(hydroxymethyl)-3-methyl-5-propan-2-yloxan-2-ol

3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;(3S)-3-amino-6-(hydroxymethyl)-5-propan-2-yloxan-2-ol;(3S)-6-(hydroxymethyl)-3-methyl-5-propan-2-yloxan-2-ol (PubChem CID 172578816) has the molecular formula C25H52N2O11 and a molecular weight of 556.69 g/mol. Its IUPAC name is 3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;(3S)-3-amino-6-(hydroxymethyl)-5-propan-2-yloxan-2-ol;(3S)-6-(hydroxymethyl)-3-methyl-5-propan-2-yloxan-2-ol.

Molecular Properties

Compound Name3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;(3S)-3-amino-6-(hydroxymethyl)-5-propan-2-yloxan-2-ol;(3S)-6-(hydroxymethyl)-3-methyl-5-propan-2-yloxan-2-ol
PubChem CID172578816
Molecular FormulaC25H52N2O11
Molecular Weight556.69 g/mol
Exact Mass556.36
IUPAC Name3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;(3S)-3-amino-6-(hydroxymethyl)-5-propan-2-yloxan-2-ol;(3S)-6-(hydroxymethyl)-3-methyl-5-propan-2-yloxan-2-ol
SMILESCC(C)C1C[C@H](C)C(O)OC1CO.CC(C)C1C[C@H](N)C(O)OC1CO.NC1C(O)OC(CO)C(O)C1O
InChIInChI=1S/C10H20O3.C9H19NO3.C6H13NO5/c1-6(2)8-4-7(3)10(12)13-9(8)5-11;1-5(2)6-3-7(10)9(12)13-8(6)4-11;7-3-5(10)4(9)2(1-8)12-6(3)11/h6-12H,4-5H2,1-3H3;5-9,11-12H,3-4,10H2,1-2H3;2-6,8-11H,1,7H2/t7-,8?,9?,10?;6?,7-,8?,9?;/m00./s1
InChIKeyAEUJNKCSGBJRFN-DFFJYHRWSA-N
XLogP-2.58
TPSA241.57 Ų
H-Bond Donors10
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500556.69
LogP ≤ 5-2.58
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1013

Analyze 3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;(3S)-3-amino-6-(hydroxymethyl)-5-propan-2-yloxan-2-ol;(3S)-6-(hydroxymethyl)-3-methyl-5-propan-2-yloxan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-3-amino-6-(hydroxymethyl)-5-propan-2-yloxan-2-ol;(3S)-6-(hydroxymethyl)-3-methyl-5-propan-2-yloxan-2-ol
CID 172578941
(2R,3R,4S,5R,6S)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol
CID 7568496
(3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;(3S,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;(3R,4R,5R,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol
CID 162091299
(4R,5R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol
CID 58456000
(5S)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol
CID 67457513
(2S,3R,4S,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol
CID 6551011
actinium;(3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol
CID 58582833
(3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;sulfane
CID 174539806
(2S,3R,5R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;hydrochloride
CID 159661735
(3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;hydrofluoride
CID 139962183
(2R,3S,4S,5R)-3-amino-5-(hydroxymethyl)oxolane-2,4-diol
CID 55288704
(3R,4R,5R,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;aminophosphonous acid
CID 158492783

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;(3S)-3-amino-6-(hydroxymethyl)-5-propan-2-yloxan-2-ol;(3S)-6-(hydroxymethyl)-3-methyl-5-propan-2-yloxan-2-ol?
The IUPAC name of 3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;(3S)-3-amino-6-(hydroxymethyl)-5-propan-2-yloxan-2-ol;(3S)-6-(hydroxymethyl)-3-methyl-5-propan-2-yloxan-2-ol (CID 172578816) is 3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;(3S)-3-amino-6-(hydroxymethyl)-5-propan-2-yloxan-2-ol;(3S)-6-(hydroxymethyl)-3-methyl-5-propan-2-yloxan-2-ol.
What is the SMILES notation for 3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;(3S)-3-amino-6-(hydroxymethyl)-5-propan-2-yloxan-2-ol;(3S)-6-(hydroxymethyl)-3-methyl-5-propan-2-yloxan-2-ol?
The canonical SMILES for 3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;(3S)-3-amino-6-(hydroxymethyl)-5-propan-2-yloxan-2-ol;(3S)-6-(hydroxymethyl)-3-methyl-5-propan-2-yloxan-2-ol is CC(C)C1C[C@H](C)C(O)OC1CO.CC(C)C1C[C@H](N)C(O)OC1CO.NC1C(O)OC(CO)C(O)C1O.
What is the InChIKey of 3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;(3S)-3-amino-6-(hydroxymethyl)-5-propan-2-yloxan-2-ol;(3S)-6-(hydroxymethyl)-3-methyl-5-propan-2-yloxan-2-ol?
The InChIKey is AEUJNKCSGBJRFN-DFFJYHRWSA-N. The full InChI is InChI=1S/C10H20O3.C9H19NO3.C6H13NO5/c1-6(2)8-4-7(3)10(12)13-9(8)5-11;1-5(2)6-3-7(10)9(12)13-8(6)4-11;7-3-5(10)4(9)2(1-8)12-6(3)11/h6-12H,4-5H2,1-3H3;5-9,11-12H,3-4,10H2,1-2H3;2-6,8-11H,1,7H2/t7-,8?,9?,10?;6?,7-,8?,9?;/m00./s1.
What are the key properties of 3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;(3S)-3-amino-6-(hydroxymethyl)-5-propan-2-yloxan-2-ol;(3S)-6-(hydroxymethyl)-3-methyl-5-propan-2-yloxan-2-ol?
3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;(3S)-3-amino-6-(hydroxymethyl)-5-propan-2-yloxan-2-ol;(3S)-6-(hydroxymethyl)-3-methyl-5-propan-2-yloxan-2-ol has a molecular weight of 556.69 g/mol, XLogP of -2.58, 5 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;(3S)-3-amino-6-(hydroxymethyl)-5-propan-2-yloxan-2-ol;(3S)-6-(hydroxymethyl)-3-methyl-5-propan-2-yloxan-2-ol is sourced from PubChem (CID 172578816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).