(2S,3R,5R)-1-amino-2,3,5,6,7-pentahydroxyoctan-4-one

C8H17NO6 — CID 54132443

IUPAC(2S,3R,5R)-1-amino-2,3,5,6,7-pentahydroxyoctan-4-one
SMILESCC(O)C(O)[C@@H](O)C(=O)[C@H](O)[C@@H](O)CN
InChIInChI=1S/C8H17NO6/c1-3(10)5(12)7(14)8(15)6(13)4(11)2-9/h3-7,10-14H,2,9H2,1H3/t3?,4-,5?,6+,7+/m0/s1
InChIKeyNVHLVQHDQCUCJN-HNPNYMNYSA-N
MW223.23 g/mol
LogP-3.66
Rot. Bonds6

About (2S,3R,5R)-1-amino-2,3,5,6,7-pentahydroxyoctan-4-one

(2S,3R,5R)-1-amino-2,3,5,6,7-pentahydroxyoctan-4-one (PubChem CID 54132443) has the molecular formula C8H17NO6 and a molecular weight of 223.23 g/mol. Its IUPAC name is (2S,3R,5R)-1-amino-2,3,5,6,7-pentahydroxyoctan-4-one.

Molecular Properties

Compound Name(2S,3R,5R)-1-amino-2,3,5,6,7-pentahydroxyoctan-4-one
PubChem CID54132443
Molecular FormulaC8H17NO6
Molecular Weight223.23 g/mol
Exact Mass223.11
IUPAC Name(2S,3R,5R)-1-amino-2,3,5,6,7-pentahydroxyoctan-4-one
SMILESCC(O)C(O)[C@@H](O)C(=O)[C@H](O)[C@@H](O)CN
InChIInChI=1S/C8H17NO6/c1-3(10)5(12)7(14)8(15)6(13)4(11)2-9/h3-7,10-14H,2,9H2,1H3/t3?,4-,5?,6+,7+/m0/s1
InChIKeyNVHLVQHDQCUCJN-HNPNYMNYSA-N
XLogP-3.66
TPSA144.24 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500223.23
LogP ≤ 5-3.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze (2S,3R,5R)-1-amino-2,3,5,6,7-pentahydroxyoctan-4-one with MolForge

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Related Compounds

(2S,3S,4S,5S)-1-aminohexane-2,3,4,5-tetrol
CID 22861300
(2S,3R,4S,6S,7S,8R,9R)-1,2,3,4,6,7,8,9-octahydroxydecan-5-one
CID 56619103
(2S,3R,4R,5S,6R,8S,9R,10R,11S,12R,13R)-1,2,3,4,5,6,8,9,10,11,12,13-dodecahydroxytetradecan-7-one
CID 54524447
(2S,3S,5R)-1,2,3,5,6-pentahydroxyheptan-4-one
CID 54092437
(5S,6R,7R)-1,2-diamino-3,5,6,7,8-pentahydroxyoctan-4-one
CID 91559405
(4R,5S,6R,7R)-2,4,5,6,7,8-hexahydroxyoctan-3-one
CID 174187958
(2S,3R,4S)-5-amino-2,3,4-trihydroxypentanoic acid
CID 135189043
(2R,3R,4R,6R,7R,8S)-1,2,3,4,6,7,8,9-octahydroxynonan-5-one
CID 54572556
(2R,3R,4R)-2,3,4-trihydroxypentanoyl fluoride
CID 148546987
4,6-diamino-3,5-dihydroxyhexan-2-one
CID 134382190
[(2S,3S,4S,5S)-2,3,4,5-tetrahydroxyhexyl] 2-aminoacetate
CID 175926950
acetic acid;(2R,3S,4R)-5-aminopentane-1,2,3,4-tetrol
CID 46915821

Frequently Asked Questions

What is the IUPAC name of (2S,3R,5R)-1-amino-2,3,5,6,7-pentahydroxyoctan-4-one?
The IUPAC name of (2S,3R,5R)-1-amino-2,3,5,6,7-pentahydroxyoctan-4-one (CID 54132443) is (2S,3R,5R)-1-amino-2,3,5,6,7-pentahydroxyoctan-4-one.
What is the SMILES notation for (2S,3R,5R)-1-amino-2,3,5,6,7-pentahydroxyoctan-4-one?
The canonical SMILES for (2S,3R,5R)-1-amino-2,3,5,6,7-pentahydroxyoctan-4-one is CC(O)C(O)[C@@H](O)C(=O)[C@H](O)[C@@H](O)CN.
What is the InChIKey of (2S,3R,5R)-1-amino-2,3,5,6,7-pentahydroxyoctan-4-one?
The InChIKey is NVHLVQHDQCUCJN-HNPNYMNYSA-N. The full InChI is InChI=1S/C8H17NO6/c1-3(10)5(12)7(14)8(15)6(13)4(11)2-9/h3-7,10-14H,2,9H2,1H3/t3?,4-,5?,6+,7+/m0/s1.
What are the key properties of (2S,3R,5R)-1-amino-2,3,5,6,7-pentahydroxyoctan-4-one?
(2S,3R,5R)-1-amino-2,3,5,6,7-pentahydroxyoctan-4-one has a molecular weight of 223.23 g/mol, XLogP of -3.66, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5R)-1-amino-2,3,5,6,7-pentahydroxyoctan-4-one is sourced from PubChem (CID 54132443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).