(2S)-2-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;2-(methylazaniumyl)acetate

C9H15NO8 — CID 139144760

IUPAC(2S)-2-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;2-(methylazaniumyl)acetate
SMILESC[NH2+]CC(=O)[O-].O=C1O[C@@H]([C@H](O)CO)C(O)=C1O
InChIInChI=1S/C6H8O6.C3H7NO2/c7-1-2(8)5-3(9)4(10)6(11)12-5;1-4-2-3(5)6/h2,5,7-10H,1H2;4H,2H2,1H3,(H,5,6)/t2-,5+;/m1./s1
InChIKeyBAVZHGNUZHCDMH-LNPKWJEUSA-N
MW265.22 g/mol
LogP-4.48
Rot. Bonds4

About (2S)-2-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;2-(methylazaniumyl)acetate

(2S)-2-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;2-(methylazaniumyl)acetate (PubChem CID 139144760) has the molecular formula C9H15NO8 and a molecular weight of 265.22 g/mol. Its IUPAC name is (2S)-2-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;2-(methylazaniumyl)acetate.

Molecular Properties

Compound Name(2S)-2-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;2-(methylazaniumyl)acetate
PubChem CID139144760
Molecular FormulaC9H15NO8
Molecular Weight265.22 g/mol
Exact Mass265.08
IUPAC Name(2S)-2-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;2-(methylazaniumyl)acetate
SMILESC[NH2+]CC(=O)[O-].O=C1O[C@@H]([C@H](O)CO)C(O)=C1O
InChIInChI=1S/C6H8O6.C3H7NO2/c7-1-2(8)5-3(9)4(10)6(11)12-5;1-4-2-3(5)6/h2,5,7-10H,1H2;4H,2H2,1H3,(H,5,6)/t2-,5+;/m1./s1
InChIKeyBAVZHGNUZHCDMH-LNPKWJEUSA-N
XLogP-4.48
TPSA163.96 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.22
LogP ≤ 5-4.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;2-(methylazaniumyl)acetate?
The IUPAC name of (2S)-2-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;2-(methylazaniumyl)acetate (CID 139144760) is (2S)-2-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;2-(methylazaniumyl)acetate.
What is the SMILES notation for (2S)-2-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;2-(methylazaniumyl)acetate?
The canonical SMILES for (2S)-2-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;2-(methylazaniumyl)acetate is C[NH2+]CC(=O)[O-].O=C1O[C@@H]([C@H](O)CO)C(O)=C1O.
What is the InChIKey of (2S)-2-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;2-(methylazaniumyl)acetate?
The InChIKey is BAVZHGNUZHCDMH-LNPKWJEUSA-N. The full InChI is InChI=1S/C6H8O6.C3H7NO2/c7-1-2(8)5-3(9)4(10)6(11)12-5;1-4-2-3(5)6/h2,5,7-10H,1H2;4H,2H2,1H3,(H,5,6)/t2-,5+;/m1./s1.
What are the key properties of (2S)-2-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;2-(methylazaniumyl)acetate?
(2S)-2-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;2-(methylazaniumyl)acetate has a molecular weight of 265.22 g/mol, XLogP of -4.48, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;2-(methylazaniumyl)acetate is sourced from PubChem (CID 139144760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).