(3S,4S,6R)-5-amino-2-(hydroxymethyl)-6-methoxy-3-methyloxan-4-ol;furan-2,5-dione

C12H19NO7 — CID 90864816

IUPAC(3S,4S,6R)-5-amino-2-(hydroxymethyl)-6-methoxy-3-methyloxan-4-ol;furan-2,5-dione
SMILESCO[C@@H]1OC(CO)[C@@H](C)[C@H](O)C1N.O=C1C=CC(=O)O1
InChIInChI=1S/C8H17NO4.C4H2O3/c1-4-5(3-10)13-8(12-2)6(9)7(4)11;5-3-1-2-4(6)7-3/h4-8,10-11H,3,9H2,1-2H3;1-2H/t4-,5?,6?,7+,8-;/m1./s1
InChIKeyLZJVQGLWFUXJOG-YWHPRTAFSA-N
MW289.28 g/mol
LogP-1.70
Rot. Bonds2

About (3S,4S,6R)-5-amino-2-(hydroxymethyl)-6-methoxy-3-methyloxan-4-ol;furan-2,5-dione

(3S,4S,6R)-5-amino-2-(hydroxymethyl)-6-methoxy-3-methyloxan-4-ol;furan-2,5-dione (PubChem CID 90864816) has the molecular formula C12H19NO7 and a molecular weight of 289.28 g/mol. Its IUPAC name is (3S,4S,6R)-5-amino-2-(hydroxymethyl)-6-methoxy-3-methyloxan-4-ol;furan-2,5-dione.

Molecular Properties

Compound Name(3S,4S,6R)-5-amino-2-(hydroxymethyl)-6-methoxy-3-methyloxan-4-ol;furan-2,5-dione
PubChem CID90864816
Molecular FormulaC12H19NO7
Molecular Weight289.28 g/mol
Exact Mass289.12
IUPAC Name(3S,4S,6R)-5-amino-2-(hydroxymethyl)-6-methoxy-3-methyloxan-4-ol;furan-2,5-dione
SMILESCO[C@@H]1OC(CO)[C@@H](C)[C@H](O)C1N.O=C1C=CC(=O)O1
InChIInChI=1S/C8H17NO4.C4H2O3/c1-4-5(3-10)13-8(12-2)6(9)7(4)11;5-3-1-2-4(6)7-3/h4-8,10-11H,3,9H2,1-2H3;1-2H/t4-,5?,6?,7+,8-;/m1./s1
InChIKeyLZJVQGLWFUXJOG-YWHPRTAFSA-N
XLogP-1.70
TPSA128.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.28
LogP ≤ 5-1.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (3S,4S,6R)-5-amino-2-(hydroxymethyl)-6-methoxy-3-methyloxan-4-ol;furan-2,5-dione with MolForge

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Related Compounds

(2R,3R,4R,5S)-4-amino-2-(hydroxymethyl)-5-methoxyoxolan-3-ol
CID 57309160
(3R,6R)-5-amino-2-ethyl-6-methoxy-3-methyloxan-4-ol
CID 163469681
(2R,3S,4S,5S,6R)-5-amino-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol
CID 54346230
(2R,3R,4R,5R)-5-amino-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol
CID 13135344
[(3R,6R)-5-amino-6-methoxy-3,4-dimethyloxan-2-yl]methanol
CID 59893568
(2S,3R,4S,5S,6S)-6-(hydroxymethyl)-2-methoxy-5-methyloxane-3,4-diol
CID 162222185
5-amino-2-(hydroxymethyl)-3-methyl-6-[(2-methylpropan-2-yl)oxy]oxan-4-ol
CID 155117279
(3R,4S,6R)-5-amino-2-(2-hydroxyethoxymethyl)-6-methoxy-3-methyloxan-4-ol
CID 58807594
N-[(2S,4S,5R)-2-[(3R,4R,6R)-5-amino-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-methyloxan-3-yl]acetamide
CID 59547393
2-[5-amino-6-[5-amino-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)-5-methoxy-3-methyloxan-4-ol
CID 58030369
N-[(2R,4S,5S)-5-[(2S,4S,5R)-3-acetamido-5-[(2S,4S,5S)-3-amino-5-[(2S,4R,5R)-3-amino-4-hydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide
CID 152930772
(3R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-one
CID 135043917

Frequently Asked Questions

What is the IUPAC name of (3S,4S,6R)-5-amino-2-(hydroxymethyl)-6-methoxy-3-methyloxan-4-ol;furan-2,5-dione?
The IUPAC name of (3S,4S,6R)-5-amino-2-(hydroxymethyl)-6-methoxy-3-methyloxan-4-ol;furan-2,5-dione (CID 90864816) is (3S,4S,6R)-5-amino-2-(hydroxymethyl)-6-methoxy-3-methyloxan-4-ol;furan-2,5-dione.
What is the SMILES notation for (3S,4S,6R)-5-amino-2-(hydroxymethyl)-6-methoxy-3-methyloxan-4-ol;furan-2,5-dione?
The canonical SMILES for (3S,4S,6R)-5-amino-2-(hydroxymethyl)-6-methoxy-3-methyloxan-4-ol;furan-2,5-dione is CO[C@@H]1OC(CO)[C@@H](C)[C@H](O)C1N.O=C1C=CC(=O)O1.
What is the InChIKey of (3S,4S,6R)-5-amino-2-(hydroxymethyl)-6-methoxy-3-methyloxan-4-ol;furan-2,5-dione?
The InChIKey is LZJVQGLWFUXJOG-YWHPRTAFSA-N. The full InChI is InChI=1S/C8H17NO4.C4H2O3/c1-4-5(3-10)13-8(12-2)6(9)7(4)11;5-3-1-2-4(6)7-3/h4-8,10-11H,3,9H2,1-2H3;1-2H/t4-,5?,6?,7+,8-;/m1./s1.
What are the key properties of (3S,4S,6R)-5-amino-2-(hydroxymethyl)-6-methoxy-3-methyloxan-4-ol;furan-2,5-dione?
(3S,4S,6R)-5-amino-2-(hydroxymethyl)-6-methoxy-3-methyloxan-4-ol;furan-2,5-dione has a molecular weight of 289.28 g/mol, XLogP of -1.70, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,6R)-5-amino-2-(hydroxymethyl)-6-methoxy-3-methyloxan-4-ol;furan-2,5-dione is sourced from PubChem (CID 90864816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).