2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]guanidine

C7H16N4O5 — CID 3837727

IUPAC2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]guanidine
SMILESNC(N)=NNC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C7H16N4O5/c8-7(9)11-10-6-5(15)4(14)3(13)2(1-12)16-6/h2-6,10,12-15H,1H2,(H4,8,9,11)
InChIKeyBCKSPBMWSPEQET-UHFFFAOYSA-N
MW236.23 g/mol
LogP-4.44
Rot. Bonds3

About 2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]guanidine

2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]guanidine (PubChem CID 3837727) has the molecular formula C7H16N4O5 and a molecular weight of 236.23 g/mol. Its IUPAC name is 2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]guanidine.

Molecular Properties

Compound Name2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]guanidine
PubChem CID3837727
Molecular FormulaC7H16N4O5
Molecular Weight236.23 g/mol
Exact Mass236.11
IUPAC Name2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]guanidine
SMILESNC(N)=NNC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C7H16N4O5/c8-7(9)11-10-6-5(15)4(14)3(13)2(1-12)16-6/h2-6,10,12-15H,1H2,(H4,8,9,11)
InChIKeyBCKSPBMWSPEQET-UHFFFAOYSA-N
XLogP-4.44
TPSA166.58 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500236.23
LogP ≤ 5-4.44
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]guanidine with MolForge

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Related Compounds

[(3S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea
CID 3035110
[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea;hydrobromide
CID 176657613
1-(diaminomethylidene)-3-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]urea
CID 58400267
2-(hydroxymethyl)-6-[2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]ethylamino]oxane-3,4,5-triol
CID 85428971
(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
(2S,3S,5R,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 125309563
(2R,3R,4S,5R,6R)-6-(hydroxy(113C)methyl)oxane-2,3,4,5-tetrol
CID 11344362
(2S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 156615593
(2R,3S,5S,6R)-2,6-bis(hydroxymethyl)oxane-3,4,5-triol
CID 146048165
2,6-bis(hydroxymethyl)oxane-3,4,5-triol
CID 4670797

Frequently Asked Questions

What is the IUPAC name of 2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]guanidine?
The IUPAC name of 2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]guanidine (CID 3837727) is 2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]guanidine.
What is the SMILES notation for 2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]guanidine?
The canonical SMILES for 2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]guanidine is NC(N)=NNC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of 2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]guanidine?
The InChIKey is BCKSPBMWSPEQET-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N4O5/c8-7(9)11-10-6-5(15)4(14)3(13)2(1-12)16-6/h2-6,10,12-15H,1H2,(H4,8,9,11).
What are the key properties of 2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]guanidine?
2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]guanidine has a molecular weight of 236.23 g/mol, XLogP of -4.44, 3 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]guanidine is sourced from PubChem (CID 3837727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).