(2R,3R,5S)-5,7-diamino-1,2,3,6-tetrahydroxynon-8-en-4-one

C9H18N2O5 — CID 123284445

IUPAC(2R,3R,5S)-5,7-diamino-1,2,3,6-tetrahydroxynon-8-en-4-one
SMILESC=CC(N)C(O)[C@H](N)C(=O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C9H18N2O5/c1-2-4(10)7(14)6(11)9(16)8(15)5(13)3-12/h2,4-8,12-15H,1,3,10-11H2/t4?,5-,6+,7?,8-/m1/s1
InChIKeyWDKNSMPFAXZXCF-ZMFZBRJOSA-N
MW234.25 g/mol
LogP-3.53
Rot. Bonds7

About (2R,3R,5S)-5,7-diamino-1,2,3,6-tetrahydroxynon-8-en-4-one

(2R,3R,5S)-5,7-diamino-1,2,3,6-tetrahydroxynon-8-en-4-one (PubChem CID 123284445) has the molecular formula C9H18N2O5 and a molecular weight of 234.25 g/mol. Its IUPAC name is (2R,3R,5S)-5,7-diamino-1,2,3,6-tetrahydroxynon-8-en-4-one.

Molecular Properties

Compound Name(2R,3R,5S)-5,7-diamino-1,2,3,6-tetrahydroxynon-8-en-4-one
PubChem CID123284445
Molecular FormulaC9H18N2O5
Molecular Weight234.25 g/mol
Exact Mass234.12
IUPAC Name(2R,3R,5S)-5,7-diamino-1,2,3,6-tetrahydroxynon-8-en-4-one
SMILESC=CC(N)C(O)[C@H](N)C(=O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C9H18N2O5/c1-2-4(10)7(14)6(11)9(16)8(15)5(13)3-12/h2,4-8,12-15H,1,3,10-11H2/t4?,5-,6+,7?,8-/m1/s1
InChIKeyWDKNSMPFAXZXCF-ZMFZBRJOSA-N
XLogP-3.53
TPSA150.03 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500234.25
LogP ≤ 5-3.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2R,3S,4R,5S)-5-aminohept-6-ene-1,2,3,4-tetrol
CID 46872492
(2R,3R,4R,6R,7R,8S)-1,2,3,4,6,7,8,9-octahydroxynonan-5-one
CID 54572556
(2S,3S,5R)-1,2,3,5,6-pentahydroxyheptan-4-one
CID 54092437
(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;bis(prop-2-enoic acid)
CID 175773611
(2S,4R,5S)-1-fluoro-1,2,4,5,6-pentahydroxyhexan-3-one
CID 54303435
2,4,5,6-tetrahydroxy-3-oxohexanoic acid
CID 95
(4R,5R)-1-fluoro-1,2,4,5,6-pentahydroxyhexan-3-one
CID 54303436
(2S,3S,4S)-2-amino-3,4,5-trihydroxypentanoic acid
CID 11126623
(2S,3S)-pent-4-ene-1,2,3-triol
CID 641010
(3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one;prop-2-enamide
CID 87643874
[(3R,4R)-3,4,5-trihydroxy-2-oxopentyl] prop-2-enoate
CID 87644162
(2S,3R)-butane-1,2,3,4-tetrol;hexakis(prop-2-enoic acid)
CID 173101486

Frequently Asked Questions

What is the IUPAC name of (2R,3R,5S)-5,7-diamino-1,2,3,6-tetrahydroxynon-8-en-4-one?
The IUPAC name of (2R,3R,5S)-5,7-diamino-1,2,3,6-tetrahydroxynon-8-en-4-one (CID 123284445) is (2R,3R,5S)-5,7-diamino-1,2,3,6-tetrahydroxynon-8-en-4-one.
What is the SMILES notation for (2R,3R,5S)-5,7-diamino-1,2,3,6-tetrahydroxynon-8-en-4-one?
The canonical SMILES for (2R,3R,5S)-5,7-diamino-1,2,3,6-tetrahydroxynon-8-en-4-one is C=CC(N)C(O)[C@H](N)C(=O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (2R,3R,5S)-5,7-diamino-1,2,3,6-tetrahydroxynon-8-en-4-one?
The InChIKey is WDKNSMPFAXZXCF-ZMFZBRJOSA-N. The full InChI is InChI=1S/C9H18N2O5/c1-2-4(10)7(14)6(11)9(16)8(15)5(13)3-12/h2,4-8,12-15H,1,3,10-11H2/t4?,5-,6+,7?,8-/m1/s1.
What are the key properties of (2R,3R,5S)-5,7-diamino-1,2,3,6-tetrahydroxynon-8-en-4-one?
(2R,3R,5S)-5,7-diamino-1,2,3,6-tetrahydroxynon-8-en-4-one has a molecular weight of 234.25 g/mol, XLogP of -3.53, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,5S)-5,7-diamino-1,2,3,6-tetrahydroxynon-8-en-4-one is sourced from PubChem (CID 123284445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).