3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboximidamide

C7H14N2O5 — CID 154723410

IUPAC3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboximidamide
SMILES[H]/N=C(\N)C1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C7H14N2O5/c8-7(9)6-5(13)4(12)3(11)2(1-10)14-6/h2-6,10-13H,1H2,(H3,8,9)
InChIKeyYBFRXRBDUSMBTB-UHFFFAOYSA-N
MW206.20 g/mol
LogP-3.24
Rot. Bonds2

About 3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboximidamide

3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboximidamide (PubChem CID 154723410) has the molecular formula C7H14N2O5 and a molecular weight of 206.20 g/mol. Its IUPAC name is 3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboximidamide.

Molecular Properties

Compound Name3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboximidamide
PubChem CID154723410
Molecular FormulaC7H14N2O5
Molecular Weight206.20 g/mol
Exact Mass206.09
IUPAC Name3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboximidamide
SMILES[H]/N=C(\N)C1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C7H14N2O5/c8-7(9)6-5(13)4(12)3(11)2(1-10)14-6/h2-6,10-13H,1H2,(H3,8,9)
InChIKeyYBFRXRBDUSMBTB-UHFFFAOYSA-N
XLogP-3.24
TPSA140.02 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500206.20
LogP ≤ 5-3.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1,1-bis[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]guanidine
CID 68915310
(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carboxamide
CID 54053489
2,6-bis(hydroxymethyl)oxane-3,4,5-triol
CID 4670797
(2R,3S,5S,6R)-2,6-bis(hydroxymethyl)oxane-3,4,5-triol
CID 146048165
(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylic acid
CID 175420353
(2S,3R,4R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 173365188
(2S,3R,4S,5R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 69447261
(2R,3R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 130395874
sodium (3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate
CID 175921986
(5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 59445439
(2S,3S,4R,5S,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 6971007
(3R,4S,5S,6R)-6-((15O)oxidanylmethyl)oxane-2,3,4,5-tetrol
CID 11492034

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboximidamide?
The IUPAC name of 3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboximidamide (CID 154723410) is 3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboximidamide.
What is the SMILES notation for 3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboximidamide?
The canonical SMILES for 3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboximidamide is [H]/N=C(\N)C1OC(CO)C(O)C(O)C1O.
What is the InChIKey of 3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboximidamide?
The InChIKey is YBFRXRBDUSMBTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O5/c8-7(9)6-5(13)4(12)3(11)2(1-10)14-6/h2-6,10-13H,1H2,(H3,8,9).
What are the key properties of 3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboximidamide?
3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboximidamide has a molecular weight of 206.20 g/mol, XLogP of -3.24, 2 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboximidamide is sourced from PubChem (CID 154723410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).