guanidine;(3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one

C7H17N3O6 — CID 87184988

IUPACguanidine;(3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
SMILESO=C(CO)[C@H](O)[C@@H](O)[C@H](O)CO.[H]N=C(N)N
InChIInChI=1S/C6H12O6.CH5N3/c7-1-3(9)5(11)6(12)4(10)2-8;2-1(3)4/h3,5-9,11-12H,1-2H2;(H5,2,3,4)/t3-,5+,6+;/m1./s1
InChIKeyAIUBSMPIVAMHCO-QEQRQOETSA-N
MW239.23 g/mol
LogP-4.54
Rot. Bonds5

About guanidine;(3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one

guanidine;(3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one (PubChem CID 87184988) has the molecular formula C7H17N3O6 and a molecular weight of 239.23 g/mol. Its IUPAC name is guanidine;(3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one.

Molecular Properties

Compound Nameguanidine;(3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
PubChem CID87184988
Molecular FormulaC7H17N3O6
Molecular Weight239.23 g/mol
Exact Mass239.11
IUPAC Nameguanidine;(3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
SMILESO=C(CO)[C@H](O)[C@@H](O)[C@H](O)CO.[H]N=C(N)N
InChIInChI=1S/C6H12O6.CH5N3/c7-1-3(9)5(11)6(12)4(10)2-8;2-1(3)4/h3,5-9,11-12H,1-2H2;(H5,2,3,4)/t3-,5+,6+;/m1./s1
InChIKeyAIUBSMPIVAMHCO-QEQRQOETSA-N
XLogP-4.54
TPSA194.11 Ų
H-Bond Donors8
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500239.23
LogP ≤ 5-4.54
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 107

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

carbamic acid;1,3,4,5,6-pentahydroxyhexan-2-one
CID 174808782
1,3,4,5,6-pentahydroxyhexan-2-one
CID 174437869
(3S,4R,5R)-1,3,4,5,6-pentahydroxy(2,5-13C2)hexan-2-one
CID 131873541
iron(3+);bis((3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one)
CID 157392156
azane;1,3,4,5,6-pentahydroxyhexan-2-one
CID 22315777
(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
CID 87261503
(3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one;prop-2-enamide
CID 87643874
(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one;zirconium(4+);tetraacetate
CID 22810842
bis(2,3,4,5,6-pentahydroxyhexanal);1,3,4,5,6-pentahydroxyhexan-2-one
CID 174367583
(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;(3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
CID 87376223
hydroxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium;1,3,4,5,6-pentahydroxyhexan-2-one
CID 174485633
(3R,4R)-1,3,4,5-tetrahydroxy(113C)pentan-2-one
CID 90469716

Frequently Asked Questions

What is the IUPAC name of guanidine;(3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one?
The IUPAC name of guanidine;(3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one (CID 87184988) is guanidine;(3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one.
What is the SMILES notation for guanidine;(3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one?
The canonical SMILES for guanidine;(3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one is O=C(CO)[C@H](O)[C@@H](O)[C@H](O)CO.[H]N=C(N)N.
What is the InChIKey of guanidine;(3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one?
The InChIKey is AIUBSMPIVAMHCO-QEQRQOETSA-N. The full InChI is InChI=1S/C6H12O6.CH5N3/c7-1-3(9)5(11)6(12)4(10)2-8;2-1(3)4/h3,5-9,11-12H,1-2H2;(H5,2,3,4)/t3-,5+,6+;/m1./s1.
What are the key properties of guanidine;(3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one?
guanidine;(3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one has a molecular weight of 239.23 g/mol, XLogP of -4.54, 5 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for guanidine;(3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one is sourced from PubChem (CID 87184988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).