(2R,5S)-5-amino-1,2,6,7-tetrahydroxynonane-3,4-dione

C9H17NO6 — CID 54171915

IUPAC(2R,5S)-5-amino-1,2,6,7-tetrahydroxynonane-3,4-dione
SMILESCCC(O)C(O)[C@H](N)C(=O)C(=O)[C@H](O)CO
InChIInChI=1S/C9H17NO6/c1-2-4(12)7(14)6(10)9(16)8(15)5(13)3-11/h4-7,11-14H,2-3,10H2,1H3/t4?,5-,6+,7?/m1/s1
InChIKeyOVPKINULRYZGSR-LFCOQJFYSA-N
MW235.24 g/mol
LogP-3.06
Rot. Bonds7

About (2R,5S)-5-amino-1,2,6,7-tetrahydroxynonane-3,4-dione

(2R,5S)-5-amino-1,2,6,7-tetrahydroxynonane-3,4-dione (PubChem CID 54171915) has the molecular formula C9H17NO6 and a molecular weight of 235.24 g/mol. Its IUPAC name is (2R,5S)-5-amino-1,2,6,7-tetrahydroxynonane-3,4-dione.

Molecular Properties

Compound Name(2R,5S)-5-amino-1,2,6,7-tetrahydroxynonane-3,4-dione
PubChem CID54171915
Molecular FormulaC9H17NO6
Molecular Weight235.24 g/mol
Exact Mass235.11
IUPAC Name(2R,5S)-5-amino-1,2,6,7-tetrahydroxynonane-3,4-dione
SMILESCCC(O)C(O)[C@H](N)C(=O)C(=O)[C@H](O)CO
InChIInChI=1S/C9H17NO6/c1-2-4(12)7(14)6(10)9(16)8(15)5(13)3-11/h4-7,11-14H,2-3,10H2,1H3/t4?,5-,6+,7?/m1/s1
InChIKeyOVPKINULRYZGSR-LFCOQJFYSA-N
XLogP-3.06
TPSA141.08 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 5-3.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(2R,5S)-5-amino-1,2,6,7-tetrahydroxyoctadecane-3,4-dione
CID 90728942
(2S,5R)-1-amino-2,5,6-trihydroxyhexane-3,4-dione
CID 57010806
(2R,3S,4R)-2-aminohexane-1,3,4-triol
CID 89364894
(2R)-1,2,5-trihydroxyoctane-3,4-dione
CID 123622046
(4R,5R,6R,7R)-4-amino-5,6,7,8-tetrahydroxyoctane-2,3-dione
CID 22816133
heptane-1,2,3,4,5-pentol
CID 21365644
(2R,3R,4S,5S)-heptane-1,2,3,4,5-pentol
CID 118101621
(6R,7R,8S,9R)-6-amino-7,8,9,10-tetrahydroxydecane-4,5-dione
CID 87436465
(3S,6R,7R,8S,9R)-3,6-diamino-7,8,9,10-tetrahydroxy-4,5-dioxodecanoic acid
CID 18346004
1,2-diaminohexane-3,4-diol
CID 57132033
(2S,3R)-2-aminopentane-1,3-diol
CID 44561573
4,5-dihydroxy(113C)pentane-2,3-dione
CID 11506457

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-amino-1,2,6,7-tetrahydroxynonane-3,4-dione?
The IUPAC name of (2R,5S)-5-amino-1,2,6,7-tetrahydroxynonane-3,4-dione (CID 54171915) is (2R,5S)-5-amino-1,2,6,7-tetrahydroxynonane-3,4-dione.
What is the SMILES notation for (2R,5S)-5-amino-1,2,6,7-tetrahydroxynonane-3,4-dione?
The canonical SMILES for (2R,5S)-5-amino-1,2,6,7-tetrahydroxynonane-3,4-dione is CCC(O)C(O)[C@H](N)C(=O)C(=O)[C@H](O)CO.
What is the InChIKey of (2R,5S)-5-amino-1,2,6,7-tetrahydroxynonane-3,4-dione?
The InChIKey is OVPKINULRYZGSR-LFCOQJFYSA-N. The full InChI is InChI=1S/C9H17NO6/c1-2-4(12)7(14)6(10)9(16)8(15)5(13)3-11/h4-7,11-14H,2-3,10H2,1H3/t4?,5-,6+,7?/m1/s1.
What are the key properties of (2R,5S)-5-amino-1,2,6,7-tetrahydroxynonane-3,4-dione?
(2R,5S)-5-amino-1,2,6,7-tetrahydroxynonane-3,4-dione has a molecular weight of 235.24 g/mol, XLogP of -3.06, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-5-amino-1,2,6,7-tetrahydroxynonane-3,4-dione is sourced from PubChem (CID 54171915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).