(1S,2S,3R)-6-amino-4-[hydroxy(tritio)methyl]cyclohex-4-ene-1,2,3-triol

C7H13NO4 — CID 100962703

IUPAC(1S,2S,3R)-6-amino-4-[hydroxy(tritio)methyl]cyclohex-4-ene-1,2,3-triol
SMILES[3H]C(O)C1=CC(N)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C7H13NO4/c8-4-1-3(2-9)5(10)7(12)6(4)11/h1,4-7,9-12H,2,8H2/t4?,5-,6+,7+/m1/s1/i2T/t2?,4?,5-,6+,7+
InChIKeyXPHOBMULWMGEBA-WMHRNPNOSA-N
MW177.19 g/mol
LogP-2.67
Rot. Bonds1

About (1S,2S,3R)-6-amino-4-[hydroxy(tritio)methyl]cyclohex-4-ene-1,2,3-triol

(1S,2S,3R)-6-amino-4-[hydroxy(tritio)methyl]cyclohex-4-ene-1,2,3-triol (PubChem CID 100962703) has the molecular formula C7H13NO4 and a molecular weight of 177.19 g/mol. Its IUPAC name is (1S,2S,3R)-6-amino-4-[hydroxy(tritio)methyl]cyclohex-4-ene-1,2,3-triol.

Molecular Properties

Compound Name(1S,2S,3R)-6-amino-4-[hydroxy(tritio)methyl]cyclohex-4-ene-1,2,3-triol
PubChem CID100962703
Molecular FormulaC7H13NO4
Molecular Weight177.19 g/mol
Exact Mass177.09
IUPAC Name(1S,2S,3R)-6-amino-4-[hydroxy(tritio)methyl]cyclohex-4-ene-1,2,3-triol
SMILES[3H]C(O)C1=CC(N)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C7H13NO4/c8-4-1-3(2-9)5(10)7(12)6(4)11/h1,4-7,9-12H,2,8H2/t4?,5-,6+,7+/m1/s1/i2T/t2?,4?,5-,6+,7+
InChIKeyXPHOBMULWMGEBA-WMHRNPNOSA-N
XLogP-2.67
TPSA106.94 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.19
LogP ≤ 5-2.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R,6S)-6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
CID 143936283
(1S,3R,6S)-6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
CID 58960835
(1R,2R,3S,4R)-5-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol
CID 76900348
(1S,2S,3S,4S)-3-fluoro-6-(hydroxymethyl)cyclohex-5-ene-1,2,4-triol
CID 134812744
5-tert-butyl-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol
CID 58051548
(1S,2S,3S,6R)-6-(ethylamino)-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
CID 154572784
6-(hydroxymethyl)-3-propan-2-ylcyclohex-5-ene-1,2,4-triol
CID 14589119
[(1S,4R,5S,6R)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl] 2-methylpropanoate
CID 102366300
(1S,2S,3R)-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
CID 166679986
(2R,3S,4R,5S)-6-[[(1S,4R,5R,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]hexane-1,2,3,4,5-pentol
CID 13076039
(1S,4S)-4-amino-2-(hydroxymethyl)cyclopent-2-en-1-ol
CID 66806176
bis((1S,2S,3R)-6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol);(4R,5S)-5-[(2R,4R,5S)-5-[(2R,4S,5S)-3,4-dihydroxy-6-methyl-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol;(4R,5S)-5-[(2R,4S,5S)-3,4-dihydroxy-6-methyl-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol;methanamine;(2R,4S,5S)-6-methyl-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxane-2,3,4-triol
CID 161430818

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R)-6-amino-4-[hydroxy(tritio)methyl]cyclohex-4-ene-1,2,3-triol?
The IUPAC name of (1S,2S,3R)-6-amino-4-[hydroxy(tritio)methyl]cyclohex-4-ene-1,2,3-triol (CID 100962703) is (1S,2S,3R)-6-amino-4-[hydroxy(tritio)methyl]cyclohex-4-ene-1,2,3-triol.
What is the SMILES notation for (1S,2S,3R)-6-amino-4-[hydroxy(tritio)methyl]cyclohex-4-ene-1,2,3-triol?
The canonical SMILES for (1S,2S,3R)-6-amino-4-[hydroxy(tritio)methyl]cyclohex-4-ene-1,2,3-triol is [3H]C(O)C1=CC(N)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (1S,2S,3R)-6-amino-4-[hydroxy(tritio)methyl]cyclohex-4-ene-1,2,3-triol?
The InChIKey is XPHOBMULWMGEBA-WMHRNPNOSA-N. The full InChI is InChI=1S/C7H13NO4/c8-4-1-3(2-9)5(10)7(12)6(4)11/h1,4-7,9-12H,2,8H2/t4?,5-,6+,7+/m1/s1/i2T/t2?,4?,5-,6+,7+.
What are the key properties of (1S,2S,3R)-6-amino-4-[hydroxy(tritio)methyl]cyclohex-4-ene-1,2,3-triol?
(1S,2S,3R)-6-amino-4-[hydroxy(tritio)methyl]cyclohex-4-ene-1,2,3-triol has a molecular weight of 177.19 g/mol, XLogP of -2.67, 1 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R)-6-amino-4-[hydroxy(tritio)methyl]cyclohex-4-ene-1,2,3-triol is sourced from PubChem (CID 100962703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).