1,1-bis[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]guanidine

C13H25N3O10 — CID 68915310

IUPAC1,1-bis[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]guanidine
SMILES[H]/N=C(\N)N([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C13H25N3O10/c14-13(15)16(11-9(23)7(21)5(19)3(1-17)25-11)12-10(24)8(22)6(20)4(2-18)26-12/h3-12,17-24H,1-2H2,(H3,14,15)/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1
InChIKeyGLECHHPVCGCRFG-LIZSDCNHSA-N
MW383.35 g/mol
LogP-6.22
Rot. Bonds4

About 1,1-bis[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]guanidine

1,1-bis[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]guanidine (PubChem CID 68915310) has the molecular formula C13H25N3O10 and a molecular weight of 383.35 g/mol. Its IUPAC name is 1,1-bis[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]guanidine.

Molecular Properties

Compound Name1,1-bis[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]guanidine
PubChem CID68915310
Molecular FormulaC13H25N3O10
Molecular Weight383.35 g/mol
Exact Mass383.15
IUPAC Name1,1-bis[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]guanidine
SMILES[H]/N=C(\N)N([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C13H25N3O10/c14-13(15)16(11-9(23)7(21)5(19)3(1-17)25-11)12-10(24)8(22)6(20)4(2-18)26-12/h3-12,17-24H,1-2H2,(H3,14,15)/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1
InChIKeyGLECHHPVCGCRFG-LIZSDCNHSA-N
XLogP-6.22
TPSA233.41 Ų
H-Bond Donors10
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500383.35
LogP ≤ 5-6.22
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-bis[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]guanidine?
The IUPAC name of 1,1-bis[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]guanidine (CID 68915310) is 1,1-bis[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]guanidine.
What is the SMILES notation for 1,1-bis[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]guanidine?
The canonical SMILES for 1,1-bis[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]guanidine is [H]/N=C(\N)N([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 1,1-bis[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]guanidine?
The InChIKey is GLECHHPVCGCRFG-LIZSDCNHSA-N. The full InChI is InChI=1S/C13H25N3O10/c14-13(15)16(11-9(23)7(21)5(19)3(1-17)25-11)12-10(24)8(22)6(20)4(2-18)26-12/h3-12,17-24H,1-2H2,(H3,14,15)/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1.
What are the key properties of 1,1-bis[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]guanidine?
1,1-bis[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]guanidine has a molecular weight of 383.35 g/mol, XLogP of -6.22, 4 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]guanidine is sourced from PubChem (CID 68915310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).