5-amino-2-(aminomethyl)-6-(4,6-diamino-2-hydroxy-3-propoxycyclohexyl)oxyoxane-3,4-diol;5-amino-2-(aminomethyl)-6-(4,6-diamino-3-hydroxy-2-propoxycyclohexyl)oxyoxane-3,4-diol;4,6-diamino-3-[3-amino-6-(aminomethyl)-4-hydroxy-5-propoxyoxan-2-yl]oxycyclohexane-1,2-diol

C45H96N12O18 — CID 158871175

About 5-amino-2-(aminomethyl)-6-(4,6-diamino-2-hydroxy-3-propoxycyclohexyl)oxyoxane-3,4-diol;5-amino-2-(aminomethyl)-6-(4,6-diamino-3-hydroxy-2-propoxycyclohexyl)oxyoxane-3,4-diol;4,6-diamino-3-[3-amino-6-(aminomethyl)-4-hydroxy-5-propoxyoxan-2-yl]oxycyclohexane-1,2-diol

5-amino-2-(aminomethyl)-6-(4,6-diamino-2-hydroxy-3-propoxycyclohexyl)oxyoxane-3,4-diol;5-amino-2-(aminomethyl)-6-(4,6-diamino-3-hydroxy-2-propoxycyclohexyl)oxyoxane-3,4-diol;4,6-diamino-3-[3-amino-6-(aminomethyl)-4-hydroxy-5-propoxyoxan-2-yl]oxycyclohexane-1,2-diol (PubChem CID 158871175) has the molecular formula C45H96N12O18 and a molecular weight of 1093.33 g/mol. Its IUPAC name is 5-amino-2-(aminomethyl)-6-(4,6-diamino-2-hydroxy-3-propoxycyclohexyl)oxyoxane-3,4-diol;5-amino-2-(aminomethyl)-6-(4,6-diamino-3-hydroxy-2-propoxycyclohexyl)oxyoxane-3,4-diol;4,6-diamino-3-[3-amino-6-(aminomethyl)-4-hydroxy-5-propoxyoxan-2-yl]oxycyclohexane-1,2-diol.

Molecular Properties

• Compound Name: 5-amino-2-(aminomethyl)-6-(4,6-diamino-2-hydroxy-3-propoxycyclohexyl)oxyoxane-3,4-diol;5-amino-2-(aminomethyl)-6-(4,6-diamino-3-hydroxy-2-propoxycyclohexyl)oxyoxane-3,4-diol;4,6-diamino-3-[3-amino-6-(aminomethyl)-4-hydroxy-5-propoxyoxan-2-yl]oxycyclohexane-1,2-diol
• PubChem CID: 158871175
• Molecular Formula: C45H96N12O18
• Molecular Weight: 1093.33 g/mol
• Exact Mass: 1092.70
• IUPAC Name: 5-amino-2-(aminomethyl)-6-(4,6-diamino-2-hydroxy-3-propoxycyclohexyl)oxyoxane-3,4-diol;5-amino-2-(aminomethyl)-6-(4,6-diamino-3-hydroxy-2-propoxycyclohexyl)oxyoxane-3,4-diol;4,6-diamino-3-[3-amino-6-(aminomethyl)-4-hydroxy-5-propoxyoxan-2-yl]oxycyclohexane-1,2-diol
• SMILES: CCCOC1C(CN)OC(OC2C(N)CC(N)C(O)C2O)C(N)C1O.CCCOC1C(N)CC(N)C(OC2OC(CN)C(O)C(O)C2N)C1O.CCCOC1C(O)C(N)CC(N)C1OC1OC(CN)C(O)C(O)C1N
• InChI: InChI=1S/3C15H32N4O6/c1-2-3-23-13-6(17)4-7(18)14(12(13)22)25-15-9(19)11(21)10(20)8(5-16)24-15;1-2-3-23-14-8(5-16)24-15(9(19)11(14)21)25-13-7(18)4-6(17)10(20)12(13)22;1-2-3-23-14-10(20)6(17)4-7(18)13(14)25-15-9(19)12(22)11(21)8(5-16)24-15/h3*6-15,20-22H,2-5,16-19H2,1H3
• InChIKey: JBWBBXGGOUGKMR-UHFFFAOYSA-N
• XLogP: -11.04
• TPSA: 577.38 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 30
• Rotatable Bonds: 18
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1093.33
LogP ≤ 5	-11.04
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(aminomethyl)-6-(4,6-diamino-2-hydroxy-3-propoxycyclohexyl)oxyoxane-3,4-diol;5-amino-2-(aminomethyl)-6-(4,6-diamino-3-hydroxy-2-propoxycyclohexyl)oxyoxane-3,4-diol;4,6-diamino-3-[3-amino-6-(aminomethyl)-4-hydroxy-5-propoxyoxan-2-yl]oxycyclohexane-1,2-diol?

The IUPAC name of 5-amino-2-(aminomethyl)-6-(4,6-diamino-2-hydroxy-3-propoxycyclohexyl)oxyoxane-3,4-diol;5-amino-2-(aminomethyl)-6-(4,6-diamino-3-hydroxy-2-propoxycyclohexyl)oxyoxane-3,4-diol;4,6-diamino-3-[3-amino-6-(aminomethyl)-4-hydroxy-5-propoxyoxan-2-yl]oxycyclohexane-1,2-diol (CID 158871175) is 5-amino-2-(aminomethyl)-6-(4,6-diamino-2-hydroxy-3-propoxycyclohexyl)oxyoxane-3,4-diol;5-amino-2-(aminomethyl)-6-(4,6-diamino-3-hydroxy-2-propoxycyclohexyl)oxyoxane-3,4-diol;4,6-diamino-3-[3-amino-6-(aminomethyl)-4-hydroxy-5-propoxyoxan-2-yl]oxycyclohexane-1,2-diol.

What is the SMILES notation for 5-amino-2-(aminomethyl)-6-(4,6-diamino-2-hydroxy-3-propoxycyclohexyl)oxyoxane-3,4-diol;5-amino-2-(aminomethyl)-6-(4,6-diamino-3-hydroxy-2-propoxycyclohexyl)oxyoxane-3,4-diol;4,6-diamino-3-[3-amino-6-(aminomethyl)-4-hydroxy-5-propoxyoxan-2-yl]oxycyclohexane-1,2-diol?

The canonical SMILES for 5-amino-2-(aminomethyl)-6-(4,6-diamino-2-hydroxy-3-propoxycyclohexyl)oxyoxane-3,4-diol;5-amino-2-(aminomethyl)-6-(4,6-diamino-3-hydroxy-2-propoxycyclohexyl)oxyoxane-3,4-diol;4,6-diamino-3-[3-amino-6-(aminomethyl)-4-hydroxy-5-propoxyoxan-2-yl]oxycyclohexane-1,2-diol is CCCOC1C(CN)OC(OC2C(N)CC(N)C(O)C2O)C(N)C1O.CCCOC1C(N)CC(N)C(OC2OC(CN)C(O)C(O)C2N)C1O.CCCOC1C(O)C(N)CC(N)C1OC1OC(CN)C(O)C(O)C1N.

What is the InChIKey of 5-amino-2-(aminomethyl)-6-(4,6-diamino-2-hydroxy-3-propoxycyclohexyl)oxyoxane-3,4-diol;5-amino-2-(aminomethyl)-6-(4,6-diamino-3-hydroxy-2-propoxycyclohexyl)oxyoxane-3,4-diol;4,6-diamino-3-[3-amino-6-(aminomethyl)-4-hydroxy-5-propoxyoxan-2-yl]oxycyclohexane-1,2-diol?

The InChIKey is JBWBBXGGOUGKMR-UHFFFAOYSA-N. The full InChI is InChI=1S/3C15H32N4O6/c1-2-3-23-13-6(17)4-7(18)14(12(13)22)25-15-9(19)11(21)10(20)8(5-16)24-15;1-2-3-23-14-8(5-16)24-15(9(19)11(14)21)25-13-7(18)4-6(17)10(20)12(13)22;1-2-3-23-14-10(20)6(17)4-7(18)13(14)25-15-9(19)12(22)11(21)8(5-16)24-15/h3*6-15,20-22H,2-5,16-19H2,1H3.

What are the key properties of 5-amino-2-(aminomethyl)-6-(4,6-diamino-2-hydroxy-3-propoxycyclohexyl)oxyoxane-3,4-diol;5-amino-2-(aminomethyl)-6-(4,6-diamino-3-hydroxy-2-propoxycyclohexyl)oxyoxane-3,4-diol;4,6-diamino-3-[3-amino-6-(aminomethyl)-4-hydroxy-5-propoxyoxan-2-yl]oxycyclohexane-1,2-diol?

5-amino-2-(aminomethyl)-6-(4,6-diamino-2-hydroxy-3-propoxycyclohexyl)oxyoxane-3,4-diol;5-amino-2-(aminomethyl)-6-(4,6-diamino-3-hydroxy-2-propoxycyclohexyl)oxyoxane-3,4-diol;4,6-diamino-3-[3-amino-6-(aminomethyl)-4-hydroxy-5-propoxyoxan-2-yl]oxycyclohexane-1,2-diol has a molecular weight of 1093.33 g/mol, XLogP of -11.04, 18 rotatable bonds, 21 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-2-(aminomethyl)-6-(4,6-diamino-2-hydroxy-3-propoxycyclohexyl)oxyoxane-3,4-diol;5-amino-2-(aminomethyl)-6-(4,6-diamino-3-hydroxy-2-propoxycyclohexyl)oxyoxane-3,4-diol;4,6-diamino-3-[3-amino-6-(aminomethyl)-4-hydroxy-5-propoxyoxan-2-yl]oxycyclohexane-1,2-diol is sourced from PubChem (CID 158871175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).