4,6-diamino-3-[6-[amino(phenyl)methyl]-3-hydroxyoxan-2-yl]oxycyclohexane-1,2-diol

C18H29N3O5 — CID 166506734

IUPAC4,6-diamino-3-[6-[amino(phenyl)methyl]-3-hydroxyoxan-2-yl]oxycyclohexane-1,2-diol
SMILESNC1CC(N)C(OC2OC(C(N)c3ccccc3)CCC2O)C(O)C1O
InChIInChI=1S/C18H29N3O5/c19-10-8-11(20)17(16(24)15(10)23)26-18-12(22)6-7-13(25-18)14(21)9-4-2-1-3-5-9/h1-5,10-18,22-24H,6-8,19-21H2
InChIKeyZKWIZBSSAPTKJI-UHFFFAOYSA-N
MW367.45 g/mol
LogP-1.28
Rot. Bonds4

About 4,6-diamino-3-[6-[amino(phenyl)methyl]-3-hydroxyoxan-2-yl]oxycyclohexane-1,2-diol

4,6-diamino-3-[6-[amino(phenyl)methyl]-3-hydroxyoxan-2-yl]oxycyclohexane-1,2-diol (PubChem CID 166506734) has the molecular formula C18H29N3O5 and a molecular weight of 367.45 g/mol. Its IUPAC name is 4,6-diamino-3-[6-[amino(phenyl)methyl]-3-hydroxyoxan-2-yl]oxycyclohexane-1,2-diol.

Molecular Properties

Compound Name4,6-diamino-3-[6-[amino(phenyl)methyl]-3-hydroxyoxan-2-yl]oxycyclohexane-1,2-diol
PubChem CID166506734
Molecular FormulaC18H29N3O5
Molecular Weight367.45 g/mol
Exact Mass367.21
IUPAC Name4,6-diamino-3-[6-[amino(phenyl)methyl]-3-hydroxyoxan-2-yl]oxycyclohexane-1,2-diol
SMILESNC1CC(N)C(OC2OC(C(N)c3ccccc3)CCC2O)C(O)C1O
InChIInChI=1S/C18H29N3O5/c19-10-8-11(20)17(16(24)15(10)23)26-18-12(22)6-7-13(25-18)14(21)9-4-2-1-3-5-9/h1-5,10-18,22-24H,6-8,19-21H2
InChIKeyZKWIZBSSAPTKJI-UHFFFAOYSA-N
XLogP-1.28
TPSA157.21 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.45
LogP ≤ 5-1.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Related Compounds

2-(aminomethyl)-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxyoxane-3,5-diol;sulfuric acid
CID 118816015
2-[acetyl(propan-2-yl)amino]-N-[[(2R,3S,4R,5R,6R)-5-amino-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-2-phenylacetamide
CID 100996351
6-(aminomethyl)-2-(4,6-diamino-2-hydroxy-3-methoxycyclohexyl)oxyoxan-3-ol
CID 166506840
(1S,2R,3R,4S,6R)-4,6-diamino-3-[(2R,3R,4S,6S)-3-amino-6-(aminomethyl)-4-hydroxyoxan-2-yl]oxycyclohexane-1,2-diol
CID 12900028
benzyl N-[(1S)-1-[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxyoxan-2-yl]ethyl]-N-benzylcarbamate;(1S,2R,3R,4S,6R)-4,6-diamino-3-[(2R,3R,6S)-3-amino-6-[(1S)-1-aminoethyl]oxan-2-yl]oxycyclohexane-1,2-diol
CID 167588805
5-amino-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxy-2-[(1R)-1-hydroxyethyl]oxane-3,4-diol
CID 135176461
2-[4,6-diamino-3-[3-amino-6-(1-aminoethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-4-(methylamino)oxane-3,5-diol
CID 3050355
(2R,3R,4S,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxyoxane-3,4-diol
CID 131883848
(1R,3S,4R,6S)-4,6-diamino-2-[(2S,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxycyclohexane-1,3-diol
CID 143974221
5-amino-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxy-2-[(1S)-1,2-dihydroxyethyl]oxane-3,4-diol
CID 137417284
copper (2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1S,2S,3R,4S,6R)-4,6-diamino-2,3-dihydroxycyclohexyl]oxyoxane-3,4-diol
CID 10178178
benzyl N-[(1R)-1-[(2S,5S,6R)-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxy-5-hydroxyoxan-2-yl]ethyl]carbamate
CID 164843833

Frequently Asked Questions

What is the IUPAC name of 4,6-diamino-3-[6-[amino(phenyl)methyl]-3-hydroxyoxan-2-yl]oxycyclohexane-1,2-diol?
The IUPAC name of 4,6-diamino-3-[6-[amino(phenyl)methyl]-3-hydroxyoxan-2-yl]oxycyclohexane-1,2-diol (CID 166506734) is 4,6-diamino-3-[6-[amino(phenyl)methyl]-3-hydroxyoxan-2-yl]oxycyclohexane-1,2-diol.
What is the SMILES notation for 4,6-diamino-3-[6-[amino(phenyl)methyl]-3-hydroxyoxan-2-yl]oxycyclohexane-1,2-diol?
The canonical SMILES for 4,6-diamino-3-[6-[amino(phenyl)methyl]-3-hydroxyoxan-2-yl]oxycyclohexane-1,2-diol is NC1CC(N)C(OC2OC(C(N)c3ccccc3)CCC2O)C(O)C1O.
What is the InChIKey of 4,6-diamino-3-[6-[amino(phenyl)methyl]-3-hydroxyoxan-2-yl]oxycyclohexane-1,2-diol?
The InChIKey is ZKWIZBSSAPTKJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O5/c19-10-8-11(20)17(16(24)15(10)23)26-18-12(22)6-7-13(25-18)14(21)9-4-2-1-3-5-9/h1-5,10-18,22-24H,6-8,19-21H2.
What are the key properties of 4,6-diamino-3-[6-[amino(phenyl)methyl]-3-hydroxyoxan-2-yl]oxycyclohexane-1,2-diol?
4,6-diamino-3-[6-[amino(phenyl)methyl]-3-hydroxyoxan-2-yl]oxycyclohexane-1,2-diol has a molecular weight of 367.45 g/mol, XLogP of -1.28, 4 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-diamino-3-[6-[amino(phenyl)methyl]-3-hydroxyoxan-2-yl]oxycyclohexane-1,2-diol is sourced from PubChem (CID 166506734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).