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

C6H13NO6 — CID 88743372

IUPAC(3S,4R,5R)-6-amino-1,3,4,5,6-pentahydroxyhexan-2-one
SMILESNC(O)[C@H](O)[C@@H](O)[C@H](O)C(=O)CO
InChIInChI=1S/C6H13NO6/c7-6(13)5(12)4(11)3(10)2(9)1-8/h3-6,8,10-13H,1,7H2/t3-,4+,5-,6?/m1/s1
InChIKeyAPMMRUCUTJHHLZ-IANNHFEVSA-N
MW195.17 g/mol
LogP-4.09
Rot. Bonds5

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

(3S,4R,5R)-6-amino-1,3,4,5,6-pentahydroxyhexan-2-one (PubChem CID 88743372) has the molecular formula C6H13NO6 and a molecular weight of 195.17 g/mol. Its IUPAC name is (3S,4R,5R)-6-amino-1,3,4,5,6-pentahydroxyhexan-2-one.

Molecular Properties

Compound Name(3S,4R,5R)-6-amino-1,3,4,5,6-pentahydroxyhexan-2-one
PubChem CID88743372
Molecular FormulaC6H13NO6
Molecular Weight195.17 g/mol
Exact Mass195.07
IUPAC Name(3S,4R,5R)-6-amino-1,3,4,5,6-pentahydroxyhexan-2-one
SMILESNC(O)[C@H](O)[C@@H](O)[C@H](O)C(=O)CO
InChIInChI=1S/C6H13NO6/c7-6(13)5(12)4(11)3(10)2(9)1-8/h3-6,8,10-13H,1,7H2/t3-,4+,5-,6?/m1/s1
InChIKeyAPMMRUCUTJHHLZ-IANNHFEVSA-N
XLogP-4.09
TPSA144.24 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500195.17
LogP ≤ 5-4.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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
carbamic acid;1,3,4,5,6-pentahydroxyhexan-2-one
CID 174808782
guanidine;(3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
CID 87184988
1,3,4-trihydroxyhexane-2,5-dione
CID 15506784
(3S,4R,5R)-6,6-dideuterio-1,3,4,5,6-pentahydroxyhexan-2-one
CID 101274261
actinium;(3R,4R)-1,3,4-trihydroxyhexane-2,5-dione
CID 59039792
(3R,4S,5S)-1,3,4,5-tetrahydroxyoctan-2-one
CID 10375309
(3R,4S)-1,3,4-trihydroxypentan-2-one
CID 101111958

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-6-amino-1,3,4,5,6-pentahydroxyhexan-2-one?
The IUPAC name of (3S,4R,5R)-6-amino-1,3,4,5,6-pentahydroxyhexan-2-one (CID 88743372) is (3S,4R,5R)-6-amino-1,3,4,5,6-pentahydroxyhexan-2-one.
What is the SMILES notation for (3S,4R,5R)-6-amino-1,3,4,5,6-pentahydroxyhexan-2-one?
The canonical SMILES for (3S,4R,5R)-6-amino-1,3,4,5,6-pentahydroxyhexan-2-one is NC(O)[C@H](O)[C@@H](O)[C@H](O)C(=O)CO.
What is the InChIKey of (3S,4R,5R)-6-amino-1,3,4,5,6-pentahydroxyhexan-2-one?
The InChIKey is APMMRUCUTJHHLZ-IANNHFEVSA-N. The full InChI is InChI=1S/C6H13NO6/c7-6(13)5(12)4(11)3(10)2(9)1-8/h3-6,8,10-13H,1,7H2/t3-,4+,5-,6?/m1/s1.
What are the key properties of (3S,4R,5R)-6-amino-1,3,4,5,6-pentahydroxyhexan-2-one?
(3S,4R,5R)-6-amino-1,3,4,5,6-pentahydroxyhexan-2-one has a molecular weight of 195.17 g/mol, XLogP of -4.09, 5 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-6-amino-1,3,4,5,6-pentahydroxyhexan-2-one is sourced from PubChem (CID 88743372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).