2-[6-amino-3-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(3-amino-2-hydroxypropyl)amino]-2-hydroxycyclohexyl]-6-[[(4-amino-2-hydroxybutyl)amino]methyl]oxane-3,4,5-triol

C25H52N6O12 — CID 91215993

About 2-[6-amino-3-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(3-amino-2-hydroxypropyl)amino]-2-hydroxycyclohexyl]-6-[[(4-amino-2-hydroxybutyl)amino]methyl]oxane-3,4,5-triol

2-[6-amino-3-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(3-amino-2-hydroxypropyl)amino]-2-hydroxycyclohexyl]-6-[[(4-amino-2-hydroxybutyl)amino]methyl]oxane-3,4,5-triol (PubChem CID 91215993) has the molecular formula C25H52N6O12 and a molecular weight of 628.72 g/mol. Its IUPAC name is 2-[6-amino-3-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(3-amino-2-hydroxypropyl)amino]-2-hydroxycyclohexyl]-6-[[(4-amino-2-hydroxybutyl)amino]methyl]oxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-[6-amino-3-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(3-amino-2-hydroxypropyl)amino]-2-hydroxycyclohexyl]-6-[[(4-amino-2-hydroxybutyl)amino]methyl]oxane-3,4,5-triol
• PubChem CID: 91215993
• Molecular Formula: C25H52N6O12
• Molecular Weight: 628.72 g/mol
• Exact Mass: 628.36
• IUPAC Name: 2-[6-amino-3-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(3-amino-2-hydroxypropyl)amino]-2-hydroxycyclohexyl]-6-[[(4-amino-2-hydroxybutyl)amino]methyl]oxane-3,4,5-triol
• SMILES: NCCC(O)CNCC1OC(C2C(N)CC(NCC(O)CN)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(O)C(O)C1O
• InChI: InChI=1S/C25H52N6O12/c26-2-1-9(33)5-30-7-13-18(36)21(39)22(40)24(41-13)15-11(28)3-12(31-6-10(34)4-27)23(19(15)37)43-25-20(38)16(29)17(35)14(8-32)42-25/h9-25,30-40H,1-8,26-29H2
• InChIKey: QRRCMLBFZFVTHA-UHFFFAOYSA-N
• XLogP: -8.73
• TPSA: 337.90 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	628.72
LogP ≤ 5	-8.73
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-3-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(3-amino-2-hydroxypropyl)amino]-2-hydroxycyclohexyl]-6-[[(4-amino-2-hydroxybutyl)amino]methyl]oxane-3,4,5-triol?

The IUPAC name of 2-[6-amino-3-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(3-amino-2-hydroxypropyl)amino]-2-hydroxycyclohexyl]-6-[[(4-amino-2-hydroxybutyl)amino]methyl]oxane-3,4,5-triol (CID 91215993) is 2-[6-amino-3-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(3-amino-2-hydroxypropyl)amino]-2-hydroxycyclohexyl]-6-[[(4-amino-2-hydroxybutyl)amino]methyl]oxane-3,4,5-triol.

What is the SMILES notation for 2-[6-amino-3-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(3-amino-2-hydroxypropyl)amino]-2-hydroxycyclohexyl]-6-[[(4-amino-2-hydroxybutyl)amino]methyl]oxane-3,4,5-triol?

The canonical SMILES for 2-[6-amino-3-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(3-amino-2-hydroxypropyl)amino]-2-hydroxycyclohexyl]-6-[[(4-amino-2-hydroxybutyl)amino]methyl]oxane-3,4,5-triol is NCCC(O)CNCC1OC(C2C(N)CC(NCC(O)CN)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(O)C(O)C1O.

What is the InChIKey of 2-[6-amino-3-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(3-amino-2-hydroxypropyl)amino]-2-hydroxycyclohexyl]-6-[[(4-amino-2-hydroxybutyl)amino]methyl]oxane-3,4,5-triol?

The InChIKey is QRRCMLBFZFVTHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H52N6O12/c26-2-1-9(33)5-30-7-13-18(36)21(39)22(40)24(41-13)15-11(28)3-12(31-6-10(34)4-27)23(19(15)37)43-25-20(38)16(29)17(35)14(8-32)42-25/h9-25,30-40H,1-8,26-29H2.

What are the key properties of 2-[6-amino-3-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(3-amino-2-hydroxypropyl)amino]-2-hydroxycyclohexyl]-6-[[(4-amino-2-hydroxybutyl)amino]methyl]oxane-3,4,5-triol?

2-[6-amino-3-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(3-amino-2-hydroxypropyl)amino]-2-hydroxycyclohexyl]-6-[[(4-amino-2-hydroxybutyl)amino]methyl]oxane-3,4,5-triol has a molecular weight of 628.72 g/mol, XLogP of -8.73, 14 rotatable bonds, 15 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-amino-3-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(3-amino-2-hydroxypropyl)amino]-2-hydroxycyclohexyl]-6-[[(4-amino-2-hydroxybutyl)amino]methyl]oxane-3,4,5-triol is sourced from PubChem (CID 91215993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).