2-[(3S,4S,6R)-3,5-dihydroxy-2-methoxy-6-methyloxan-4-yl]guanidine

C8H17N3O4 — CID 122634490

IUPAC2-[(3S,4S,6R)-3,5-dihydroxy-2-methoxy-6-methyloxan-4-yl]guanidine
SMILESCOC1O[C@H](C)C(O)[C@H](N=C(N)N)[C@@H]1O
InChIInChI=1S/C8H17N3O4/c1-3-5(12)4(11-8(9)10)6(13)7(14-2)15-3/h3-7,12-13H,1-2H3,(H4,9,10,11)/t3-,4+,5?,6+,7?/m1/s1
InChIKeyJWHQQSKPFCJCRN-LGLYULGQSA-N
MW219.24 g/mol
LogP-2.26
Rot. Bonds2

About 2-[(3S,4S,6R)-3,5-dihydroxy-2-methoxy-6-methyloxan-4-yl]guanidine

2-[(3S,4S,6R)-3,5-dihydroxy-2-methoxy-6-methyloxan-4-yl]guanidine (PubChem CID 122634490) has the molecular formula C8H17N3O4 and a molecular weight of 219.24 g/mol. Its IUPAC name is 2-[(3S,4S,6R)-3,5-dihydroxy-2-methoxy-6-methyloxan-4-yl]guanidine.

Molecular Properties

Compound Name2-[(3S,4S,6R)-3,5-dihydroxy-2-methoxy-6-methyloxan-4-yl]guanidine
PubChem CID122634490
Molecular FormulaC8H17N3O4
Molecular Weight219.24 g/mol
Exact Mass219.12
IUPAC Name2-[(3S,4S,6R)-3,5-dihydroxy-2-methoxy-6-methyloxan-4-yl]guanidine
SMILESCOC1O[C@H](C)C(O)[C@H](N=C(N)N)[C@@H]1O
InChIInChI=1S/C8H17N3O4/c1-3-5(12)4(11-8(9)10)6(13)7(14-2)15-3/h3-7,12-13H,1-2H3,(H4,9,10,11)/t3-,4+,5?,6+,7?/m1/s1
InChIKeyJWHQQSKPFCJCRN-LGLYULGQSA-N
XLogP-2.26
TPSA123.32 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 5-2.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

2-[(2R,3S,4S,5S,6S)-3,5-dihydroxy-2-methyl-6-[(2-methylpropan-2-yl)oxy]oxan-4-yl]guanidine
CID 122629742
2-[(2R,3S,4S,5S,6S)-2,4,5-trihydroxy-6-methyloxan-3-yl]guanidine
CID 156615959
(2R,3R,5S)-2-methoxy-6-methyloxane-3,4,5-triol
CID 155602482
(2S,3R,4R,5S,6R)-2-methoxy-6-methyloxane-3,4,5-triol
CID 12904923
(2R,5R)-2-methoxy-6-methyloxane-3,4,5-triol
CID 59892948
(2S,3R,4R,5S,6R)-4-amino-2-methoxy-6-methyloxane-3,5-diol
CID 57272442
(2R,3S,4R,5R,6R)-4-chloro-2-methoxy-6-methyloxane-3,5-diol
CID 130765052
(2S,3R,4R,5S,6S)-6-methoxy-2,5-dimethyloxane-3,4-diol
CID 130891159
(2R,3R,4S,5R,6S)-4,5,6-trimethoxy-2-methyloxan-3-ol
CID 13122553
2-methoxy-4-methyl-3,7-dioxabicyclo[4.1.0]heptan-5-ol
CID 14212572
(2S,3R,4R,5S)-2,5-dimethoxyoxolane-3,4-diol
CID 99945935
(3S,4S,5S,6R)-2-methoxy-3,5,6-trimethyloxan-4-ol
CID 21122764

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S,6R)-3,5-dihydroxy-2-methoxy-6-methyloxan-4-yl]guanidine?
The IUPAC name of 2-[(3S,4S,6R)-3,5-dihydroxy-2-methoxy-6-methyloxan-4-yl]guanidine (CID 122634490) is 2-[(3S,4S,6R)-3,5-dihydroxy-2-methoxy-6-methyloxan-4-yl]guanidine.
What is the SMILES notation for 2-[(3S,4S,6R)-3,5-dihydroxy-2-methoxy-6-methyloxan-4-yl]guanidine?
The canonical SMILES for 2-[(3S,4S,6R)-3,5-dihydroxy-2-methoxy-6-methyloxan-4-yl]guanidine is COC1O[C@H](C)C(O)[C@H](N=C(N)N)[C@@H]1O.
What is the InChIKey of 2-[(3S,4S,6R)-3,5-dihydroxy-2-methoxy-6-methyloxan-4-yl]guanidine?
The InChIKey is JWHQQSKPFCJCRN-LGLYULGQSA-N. The full InChI is InChI=1S/C8H17N3O4/c1-3-5(12)4(11-8(9)10)6(13)7(14-2)15-3/h3-7,12-13H,1-2H3,(H4,9,10,11)/t3-,4+,5?,6+,7?/m1/s1.
What are the key properties of 2-[(3S,4S,6R)-3,5-dihydroxy-2-methoxy-6-methyloxan-4-yl]guanidine?
2-[(3S,4S,6R)-3,5-dihydroxy-2-methoxy-6-methyloxan-4-yl]guanidine has a molecular weight of 219.24 g/mol, XLogP of -2.26, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S,6R)-3,5-dihydroxy-2-methoxy-6-methyloxan-4-yl]guanidine is sourced from PubChem (CID 122634490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).