2-[2,4-diamino-5-[3-amino-6-[(dimethylamino)methyl]oxan-2-yl]oxy-3,6-dihydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol

C21H43N5O8 — CID 13241217

About 2-[2,4-diamino-5-[3-amino-6-[(dimethylamino)methyl]oxan-2-yl]oxy-3,6-dihydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol

2-[2,4-diamino-5-[3-amino-6-[(dimethylamino)methyl]oxan-2-yl]oxy-3,6-dihydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol (PubChem CID 13241217) has the molecular formula C21H43N5O8 and a molecular weight of 493.60 g/mol. Its IUPAC name is 2-[2,4-diamino-5-[3-amino-6-[(dimethylamino)methyl]oxan-2-yl]oxy-3,6-dihydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol.

Molecular Properties

• Compound Name: 2-[2,4-diamino-5-[3-amino-6-[(dimethylamino)methyl]oxan-2-yl]oxy-3,6-dihydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol
• PubChem CID: 13241217
• Molecular Formula: C21H43N5O8
• Molecular Weight: 493.60 g/mol
• Exact Mass: 493.31
• IUPAC Name: 2-[2,4-diamino-5-[3-amino-6-[(dimethylamino)methyl]oxan-2-yl]oxy-3,6-dihydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol
• SMILES: CNC1C(O)C(OC2C(N)C(O)C(N)C(OC3OC(CN(C)C)CCC3N)C2O)OCC1(C)O
• InChI: InChI=1S/C21H43N5O8/c1-21(30)8-31-20(15(29)18(21)25-2)34-17-12(24)13(27)11(23)16(14(17)28)33-19-10(22)6-5-9(32-19)7-26(3)4/h9-20,25,27-30H,5-8,22-24H2,1-4H3
• InChIKey: FIDVJNPIYDFVPQ-UHFFFAOYSA-N
• XLogP: -4.40
• TPSA: 211.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	493.60
LogP ≤ 5	-4.40
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-diamino-5-[3-amino-6-[(dimethylamino)methyl]oxan-2-yl]oxy-3,6-dihydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol?

The IUPAC name of 2-[2,4-diamino-5-[3-amino-6-[(dimethylamino)methyl]oxan-2-yl]oxy-3,6-dihydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol (CID 13241217) is 2-[2,4-diamino-5-[3-amino-6-[(dimethylamino)methyl]oxan-2-yl]oxy-3,6-dihydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol.

What is the SMILES notation for 2-[2,4-diamino-5-[3-amino-6-[(dimethylamino)methyl]oxan-2-yl]oxy-3,6-dihydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol?

The canonical SMILES for 2-[2,4-diamino-5-[3-amino-6-[(dimethylamino)methyl]oxan-2-yl]oxy-3,6-dihydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol is CNC1C(O)C(OC2C(N)C(O)C(N)C(OC3OC(CN(C)C)CCC3N)C2O)OCC1(C)O.

What is the InChIKey of 2-[2,4-diamino-5-[3-amino-6-[(dimethylamino)methyl]oxan-2-yl]oxy-3,6-dihydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol?

The InChIKey is FIDVJNPIYDFVPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H43N5O8/c1-21(30)8-31-20(15(29)18(21)25-2)34-17-12(24)13(27)11(23)16(14(17)28)33-19-10(22)6-5-9(32-19)7-26(3)4/h9-20,25,27-30H,5-8,22-24H2,1-4H3.

What are the key properties of 2-[2,4-diamino-5-[3-amino-6-[(dimethylamino)methyl]oxan-2-yl]oxy-3,6-dihydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol?

2-[2,4-diamino-5-[3-amino-6-[(dimethylamino)methyl]oxan-2-yl]oxy-3,6-dihydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol has a molecular weight of 493.60 g/mol, XLogP of -4.40, 7 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,4-diamino-5-[3-amino-6-[(dimethylamino)methyl]oxan-2-yl]oxy-3,6-dihydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol is sourced from PubChem (CID 13241217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).