(2S,3R,4S,5S,6R)-2-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C18H35N3O12 — CID 25202222

IUPAC(2S,3R,4S,5S,6R)-2-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](N)C[C@H]2N)O[C@H](CO)[C@H]1O
InChIInChI=1S/C18H35N3O12/c19-4-1-5(20)16(33-18-13(28)12(27)10(25)7(3-23)31-18)14(29)15(4)32-17-11(26)8(21)9(24)6(2-22)30-17/h4-18,22-29H,1-3,19-21H2/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-/m1/s1
InChIKeyOHNBRQGGOHMIAP-NOAMYHISSA-N
MW485.49 g/mol
LogP-7.26
Rot. Bonds6

About (2S,3R,4S,5S,6R)-2-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5S,6R)-2-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 25202222) has the molecular formula C18H35N3O12 and a molecular weight of 485.49 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-2-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID25202222
Molecular FormulaC18H35N3O12
Molecular Weight485.49 g/mol
Exact Mass485.22
IUPAC Name(2S,3R,4S,5S,6R)-2-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](N)C[C@H]2N)O[C@H](CO)[C@H]1O
InChIInChI=1S/C18H35N3O12/c19-4-1-5(20)16(33-18-13(28)12(27)10(25)7(3-23)31-18)14(29)15(4)32-17-11(26)8(21)9(24)6(2-22)30-17/h4-18,22-29H,1-3,19-21H2/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-/m1/s1
InChIKeyOHNBRQGGOHMIAP-NOAMYHISSA-N
XLogP-7.26
TPSA276.82 Ų
H-Bond Donors11
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500485.49
LogP ≤ 5-7.26
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1015

Analyze (2S,3R,4S,5S,6R)-2-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

(3R,5R,6S)-2-(aminomethyl)-6-[(1S,3S,4S)-4,6-diamino-3-[(3S,5R,6S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol
CID 140574948
(2S,3R,4R,5S,6S)-2-(aminomethyl)-6-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3S,4R,5R,6S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol
CID 11540314
(2S,3S,4R,5S,6R)-2-(aminomethyl)-6-[(1S,2R,3S,4R,6S)-4,6-diamino-3-[(2R,3R,4S,5R,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol
CID 124747527
(3R,4S,6S)-2-(aminomethyl)-6-[(1R,4S,6R)-4,6-diamino-3-[(2R,4S,5R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol
CID 53384893
(3S,6S)-5-amino-6-[(1R,4R)-4,6-diamino-3-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol
CID 118213734
2-(aminomethyl)-6-[4,6-diamino-2-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxyoxane-3,4,5-triol
CID 78052415
(2R,6R)-5-amino-2-(aminomethyl)-6-[(4R,6S)-4,6-diamino-3-[(2S,4S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4-diol
CID 118518941
(2S,3S,4S,5R,6S)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxane-2-carbaldehyde
CID 121231418
(2R,3R,4S,5R,6R)-2-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 139589110
(3R,4S,5S,6R)-4-amino-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3S,5R,6S)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol
CID 176612034
(2S,3R,4S,5S,6R)-4-amino-2-[(1S,2R,3R,4S,6R)-4,6-diamino-3-[(3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol
CID 131839603
(2R,3S,4S,5R,6S)-2-(aminomethyl)-6-[(1S,2R,3R,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]cyclohexyl]oxyoxane-3,4,5-triol
CID 155563698

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S,6R)-2-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 25202222) is (2S,3R,4S,5S,6R)-2-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S,6R)-2-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is N[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](N)C[C@H]2N)O[C@H](CO)[C@H]1O.
What is the InChIKey of (2S,3R,4S,5S,6R)-2-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is OHNBRQGGOHMIAP-NOAMYHISSA-N. The full InChI is InChI=1S/C18H35N3O12/c19-4-1-5(20)16(33-18-13(28)12(27)10(25)7(3-23)31-18)14(29)15(4)32-17-11(26)8(21)9(24)6(2-22)30-17/h4-18,22-29H,1-3,19-21H2/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-2-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4S,5S,6R)-2-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 485.49 g/mol, XLogP of -7.26, 6 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-2-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 25202222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).