(5R,6S,7R)-4,4-diamino-5,6,7,8-tetrahydroxyoctane-2,3-dione

C8H16N2O6 — CID 87427473

IUPAC(5R,6S,7R)-4,4-diamino-5,6,7,8-tetrahydroxyoctane-2,3-dione
SMILESCC(=O)C(=O)C(N)(N)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C8H16N2O6/c1-3(12)6(15)8(9,10)7(16)5(14)4(13)2-11/h4-5,7,11,13-14,16H,2,9-10H2,1H3/t4-,5-,7+/m1/s1
InChIKeyBOEGXQDGFICLEO-XAHCXIQSSA-N
MW236.22 g/mol
LogP-4.17
Rot. Bonds6

About (5R,6S,7R)-4,4-diamino-5,6,7,8-tetrahydroxyoctane-2,3-dione

(5R,6S,7R)-4,4-diamino-5,6,7,8-tetrahydroxyoctane-2,3-dione (PubChem CID 87427473) has the molecular formula C8H16N2O6 and a molecular weight of 236.22 g/mol. Its IUPAC name is (5R,6S,7R)-4,4-diamino-5,6,7,8-tetrahydroxyoctane-2,3-dione.

Molecular Properties

Compound Name(5R,6S,7R)-4,4-diamino-5,6,7,8-tetrahydroxyoctane-2,3-dione
PubChem CID87427473
Molecular FormulaC8H16N2O6
Molecular Weight236.22 g/mol
Exact Mass236.10
IUPAC Name(5R,6S,7R)-4,4-diamino-5,6,7,8-tetrahydroxyoctane-2,3-dione
SMILESCC(=O)C(=O)C(N)(N)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C8H16N2O6/c1-3(12)6(15)8(9,10)7(16)5(14)4(13)2-11/h4-5,7,11,13-14,16H,2,9-10H2,1H3/t4-,5-,7+/m1/s1
InChIKeyBOEGXQDGFICLEO-XAHCXIQSSA-N
XLogP-4.17
TPSA167.10 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500236.22
LogP ≤ 5-4.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (5R,6S,7R)-4,4-diamino-5,6,7,8-tetrahydroxyoctane-2,3-dione with MolForge

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Related Compounds

(4R,5S,6R,7R)-4,5,6,7,8-pentahydroxy-4-nitrooctane-2,3-dione
CID 175771280
(2S,3R,4S,5R)-2-acetyl-2-amino-3,4,5,6-tetrahydroxyhexanal
CID 174573561
(2R,3R,4R,5R)-2-amino-2,3,4,5,6-pentahydroxyhexanoic acid
CID 163211863
N-[(2S,3R,4S)-2-amino-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide
CID 146680965
(2R,3R,4S,5R)-2-acetamido-2,3,4,5,6-pentahydroxyhexanoic acid
CID 89051494
4-methyl-4-(1,2,3-trihydroxypropyl)hexane-2,3,5-trione
CID 141176566
acetic acid;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 155668282
N-acetyl-N-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-oxohexan-2-yl]acetamide
CID 141249710
(2S,3S,4S,5R)-2-(2-deuterioacetyl)-2,3,4,5,6-pentahydroxyhexanamide
CID 141156432
(3S,4R,5R)-3-aminooxy-4,5,6-trihydroxyhexan-2-one
CID 88612137
(2S)-2-amino-2,3,4,5,6-pentahydroxyhexanal
CID 135374199
(4R,5R,6R,7R)-4-amino-5,6,7,8-tetrahydroxyoctane-2,3-dione
CID 22816133

Frequently Asked Questions

What is the IUPAC name of (5R,6S,7R)-4,4-diamino-5,6,7,8-tetrahydroxyoctane-2,3-dione?
The IUPAC name of (5R,6S,7R)-4,4-diamino-5,6,7,8-tetrahydroxyoctane-2,3-dione (CID 87427473) is (5R,6S,7R)-4,4-diamino-5,6,7,8-tetrahydroxyoctane-2,3-dione.
What is the SMILES notation for (5R,6S,7R)-4,4-diamino-5,6,7,8-tetrahydroxyoctane-2,3-dione?
The canonical SMILES for (5R,6S,7R)-4,4-diamino-5,6,7,8-tetrahydroxyoctane-2,3-dione is CC(=O)C(=O)C(N)(N)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (5R,6S,7R)-4,4-diamino-5,6,7,8-tetrahydroxyoctane-2,3-dione?
The InChIKey is BOEGXQDGFICLEO-XAHCXIQSSA-N. The full InChI is InChI=1S/C8H16N2O6/c1-3(12)6(15)8(9,10)7(16)5(14)4(13)2-11/h4-5,7,11,13-14,16H,2,9-10H2,1H3/t4-,5-,7+/m1/s1.
What are the key properties of (5R,6S,7R)-4,4-diamino-5,6,7,8-tetrahydroxyoctane-2,3-dione?
(5R,6S,7R)-4,4-diamino-5,6,7,8-tetrahydroxyoctane-2,3-dione has a molecular weight of 236.22 g/mol, XLogP of -4.17, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S,7R)-4,4-diamino-5,6,7,8-tetrahydroxyoctane-2,3-dione is sourced from PubChem (CID 87427473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).