(2R,3R,4R,5S)-6-aminohexane-1,2,3,4,5-pentol;(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanoic acid

C12H27NO12 — CID 87972607

IUPAC(2R,3R,4R,5S)-6-aminohexane-1,2,3,4,5-pentol;(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanoic acid
SMILESNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C6H15NO5.C6H12O7/c7-1-3(9)5(11)6(12)4(10)2-8;7-1-2(8)3(9)4(10)5(11)6(12)13/h3-6,8-12H,1-2,7H2;2-5,7-11H,1H2,(H,12,13)/t3-,4+,5+,6+;2-,3+,4-,5-/m01/s1
InChIKeyZMLKKEXQKLYFMP-OWXMODPSSA-N
MW377.34 g/mol
LogP-7.11
Rot. Bonds10

About (2R,3R,4R,5S)-6-aminohexane-1,2,3,4,5-pentol;(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanoic acid

(2R,3R,4R,5S)-6-aminohexane-1,2,3,4,5-pentol;(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanoic acid (PubChem CID 87972607) has the molecular formula C12H27NO12 and a molecular weight of 377.34 g/mol. Its IUPAC name is (2R,3R,4R,5S)-6-aminohexane-1,2,3,4,5-pentol;(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanoic acid.

Molecular Properties

Compound Name(2R,3R,4R,5S)-6-aminohexane-1,2,3,4,5-pentol;(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanoic acid
PubChem CID87972607
Molecular FormulaC12H27NO12
Molecular Weight377.34 g/mol
Exact Mass377.15
IUPAC Name(2R,3R,4R,5S)-6-aminohexane-1,2,3,4,5-pentol;(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanoic acid
SMILESNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C6H15NO5.C6H12O7/c7-1-3(9)5(11)6(12)4(10)2-8;7-1-2(8)3(9)4(10)5(11)6(12)13/h3-6,8-12H,1-2,7H2;2-5,7-11H,1H2,(H,12,13)/t3-,4+,5+,6+;2-,3+,4-,5-/m01/s1
InChIKeyZMLKKEXQKLYFMP-OWXMODPSSA-N
XLogP-7.11
TPSA265.62 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500377.34
LogP ≤ 5-7.11
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

Analyze (2R,3R,4R,5S)-6-aminohexane-1,2,3,4,5-pentol;(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanoic acid with MolForge

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Related Compounds

(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy(113C)hexanoic acid
CID 165412478
hexane-1,2,3,4,5,6-hexol;2,3,4,5,6-pentahydroxyhexanoic acid
CID 174726112
(4R)-2,3,4,5,6-pentahydroxyhexanoic acid
CID 134944021
(3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid
CID 11479470
2-aminoacetic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid
CID 87894515
(2S,3S,4S,5S,6S)-2,3,4,5,6,7-hexahydroxyheptanoic acid
CID 3084118
azane;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)
CID 175905684
2,3,4,5,6-pentahydroxyhexanoic acid;samarium
CID 174356569
pentacosazinc;tridecakis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)
CID 173246066
copper;bis((2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)
CID 14475284
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid;(2S,4R)-pentane-1,2,3,4,5-pentol
CID 175899129
copper;pentakis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)
CID 173123824

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-6-aminohexane-1,2,3,4,5-pentol;(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanoic acid?
The IUPAC name of (2R,3R,4R,5S)-6-aminohexane-1,2,3,4,5-pentol;(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanoic acid (CID 87972607) is (2R,3R,4R,5S)-6-aminohexane-1,2,3,4,5-pentol;(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanoic acid.
What is the SMILES notation for (2R,3R,4R,5S)-6-aminohexane-1,2,3,4,5-pentol;(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanoic acid?
The canonical SMILES for (2R,3R,4R,5S)-6-aminohexane-1,2,3,4,5-pentol;(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanoic acid is NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO.
What is the InChIKey of (2R,3R,4R,5S)-6-aminohexane-1,2,3,4,5-pentol;(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanoic acid?
The InChIKey is ZMLKKEXQKLYFMP-OWXMODPSSA-N. The full InChI is InChI=1S/C6H15NO5.C6H12O7/c7-1-3(9)5(11)6(12)4(10)2-8;7-1-2(8)3(9)4(10)5(11)6(12)13/h3-6,8-12H,1-2,7H2;2-5,7-11H,1H2,(H,12,13)/t3-,4+,5+,6+;2-,3+,4-,5-/m01/s1.
What are the key properties of (2R,3R,4R,5S)-6-aminohexane-1,2,3,4,5-pentol;(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanoic acid?
(2R,3R,4R,5S)-6-aminohexane-1,2,3,4,5-pentol;(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanoic acid has a molecular weight of 377.34 g/mol, XLogP of -7.11, 10 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-6-aminohexane-1,2,3,4,5-pentol;(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanoic acid is sourced from PubChem (CID 87972607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).