(1R,2S,3R,5S)-3,5-diamino-6-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-methyloxan-2-yl]oxycyclohexane-1,2,4-triol

C12H25N3O7 — CID 3086075

IUPAC(1R,2S,3R,5S)-3,5-diamino-6-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-methyloxan-2-yl]oxycyclohexane-1,2,4-triol
SMILESC[C@H]1O[C@H](OC2[C@@H](N)C(O)[C@@H](N)[C@H](O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H25N3O7/c1-2-6(16)9(19)5(15)12(21-2)22-11-4(14)7(17)3(13)8(18)10(11)20/h2-12,16-20H,13-15H2,1H3/t2-,3-,4+,5-,6-,7?,8+,9-,10-,11?,12-/m1/s1
InChIKeyNEFPXJYTRGEZPG-TWGZDOMGSA-N
MW323.35 g/mol
LogP-5.08
Rot. Bonds2

About (1R,2S,3R,5S)-3,5-diamino-6-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-methyloxan-2-yl]oxycyclohexane-1,2,4-triol

(1R,2S,3R,5S)-3,5-diamino-6-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-methyloxan-2-yl]oxycyclohexane-1,2,4-triol (PubChem CID 3086075) has the molecular formula C12H25N3O7 and a molecular weight of 323.35 g/mol. Its IUPAC name is (1R,2S,3R,5S)-3,5-diamino-6-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-methyloxan-2-yl]oxycyclohexane-1,2,4-triol.

Molecular Properties

Compound Name(1R,2S,3R,5S)-3,5-diamino-6-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-methyloxan-2-yl]oxycyclohexane-1,2,4-triol
PubChem CID3086075
Molecular FormulaC12H25N3O7
Molecular Weight323.35 g/mol
Exact Mass323.17
IUPAC Name(1R,2S,3R,5S)-3,5-diamino-6-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-methyloxan-2-yl]oxycyclohexane-1,2,4-triol
SMILESC[C@H]1O[C@H](OC2[C@@H](N)C(O)[C@@H](N)[C@H](O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H25N3O7/c1-2-6(16)9(19)5(15)12(21-2)22-11-4(14)7(17)3(13)8(18)10(11)20/h2-12,16-20H,13-15H2,1H3/t2-,3-,4+,5-,6-,7?,8+,9-,10-,11?,12-/m1/s1
InChIKeyNEFPXJYTRGEZPG-TWGZDOMGSA-N
XLogP-5.08
TPSA197.67 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.35
LogP ≤ 5-5.08
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Analyze (1R,2S,3R,5S)-3,5-diamino-6-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-methyloxan-2-yl]oxycyclohexane-1,2,4-triol with MolForge

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Related Compounds

(2S,3R,4R,5R,6S)-5-amino-6-[(3R,4R,5R,6R)-3-amino-2,5-dihydroxy-6-methyloxan-4-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
CID 171126794
(2S,3R,4R,5R,6S)-2-[(2R,3R,4R,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyloxane-3,4,5-triol
CID 91855964
(2S,3S,4S,5S,6R)-5-amino-3-[(2R,3S,4S,5S,6R)-5-amino-3-[(2R,3S,4S,5S,6R)-5-amino-3-[(2R,3S,4S,5S,6R)-5-amino-3-[(2R,3S,4S,5S,6R)-5-amino-3-[(2R,3S,4S,5S,6R)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxane-2,4-diol
CID 91858168
(2R,3R,4S,5R,6R)-6-methyl-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2,4,5-triol
CID 91860100
(3R,4R,5R,6S)-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2,4,5-triol
CID 91848231
(3S,5R)-2-[(3R,5S)-4,5-dihydroxy-2,6-dimethyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 121354836
(2S,3R,4S,5S,6R)-4-amino-2-[(1S,2R,3S,4S,5R,6S)-2,4-diamino-5-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dihydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol
CID 42630793
4-amino-2-[2,4-diamino-5-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dihydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol
CID 58133579
(2S,3R,4R,5S,6R)-4-amino-2-methoxy-6-methyloxane-3,5-diol
CID 57272442
(2S,3R,4S,5R,6S)-5-amino-2,6-dimethyloxane-3,4-diol
CID 59078216
(2R,3R,4S,5R,6S)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-methyl-6-[(2R,3R,4R,5S,6R)-4,5,6-trihydroxy-2-methyloxan-3-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 163040774
6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxane-2,3,5-triol
CID 12903214

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5S)-3,5-diamino-6-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-methyloxan-2-yl]oxycyclohexane-1,2,4-triol?
The IUPAC name of (1R,2S,3R,5S)-3,5-diamino-6-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-methyloxan-2-yl]oxycyclohexane-1,2,4-triol (CID 3086075) is (1R,2S,3R,5S)-3,5-diamino-6-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-methyloxan-2-yl]oxycyclohexane-1,2,4-triol.
What is the SMILES notation for (1R,2S,3R,5S)-3,5-diamino-6-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-methyloxan-2-yl]oxycyclohexane-1,2,4-triol?
The canonical SMILES for (1R,2S,3R,5S)-3,5-diamino-6-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-methyloxan-2-yl]oxycyclohexane-1,2,4-triol is C[C@H]1O[C@H](OC2[C@@H](N)C(O)[C@@H](N)[C@H](O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O.
What is the InChIKey of (1R,2S,3R,5S)-3,5-diamino-6-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-methyloxan-2-yl]oxycyclohexane-1,2,4-triol?
The InChIKey is NEFPXJYTRGEZPG-TWGZDOMGSA-N. The full InChI is InChI=1S/C12H25N3O7/c1-2-6(16)9(19)5(15)12(21-2)22-11-4(14)7(17)3(13)8(18)10(11)20/h2-12,16-20H,13-15H2,1H3/t2-,3-,4+,5-,6-,7?,8+,9-,10-,11?,12-/m1/s1.
What are the key properties of (1R,2S,3R,5S)-3,5-diamino-6-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-methyloxan-2-yl]oxycyclohexane-1,2,4-triol?
(1R,2S,3R,5S)-3,5-diamino-6-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-methyloxan-2-yl]oxycyclohexane-1,2,4-triol has a molecular weight of 323.35 g/mol, XLogP of -5.08, 2 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5S)-3,5-diamino-6-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-methyloxan-2-yl]oxycyclohexane-1,2,4-triol is sourced from PubChem (CID 3086075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).