pentasodium;3-amino-2-[5-amino-4-hydroxy-6-[4-hydroxy-2-(hydroxymethyl)-5-(methylamino)-6-[(2-methylpropan-2-yl)oxy]oxan-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-tert-butyl-6-(hydroxymethyl)oxan-4-ol;2-[[5-[3-amino-5-tert-butyl-6-(carboxymethoxymethyl)-4-hydroxyoxan-2-yl]oxy-2-[2-(carboxymethoxymethyl)-4-hydroxy-5-(methylamino)-6-[(2-methylpropan-2-yl)oxy]oxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]acetate

C60H111N6Na5O30+4 — CID 158790630

IUPACpentasodium;3-amino-2-[5-amino-4-hydroxy-6-[4-hydroxy-2-(hydroxymethyl)-5-(methylamino)-6-[(2-methylpropan-2-yl)oxy]oxan-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-tert-butyl-6-(hydroxymethyl)oxan-4-ol;2-[[5-[3-amino-5-tert-butyl-6-(carboxymethoxymethyl)-4-hydroxyoxan-2-yl]oxy-2-[2-(carboxymethoxymethyl)-4-hydroxy-5-(methylamino)-6-[(2-methylpropan-2-yl)oxy]oxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]acetate
SMILESCNC1C(OC(C)(C)C)OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(C(C)(C)C)C(O)C3N)C(O)C2N)C1O.CNC1C(OC(C)(C)C)OC(COCC(=O)O)C(OC2OC(CO)C(OC3OC(COCC(=O)O)C(C(C)(C)C)C(O)C3N)C(O)C2NCC(=O)[O-])C1O.[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C33H59N3O18.C27H53N3O12.5Na/c1-32(2,3)20-15(10-47-12-18(40)41)50-29(21(34)24(20)44)52-27-14(9-37)49-30(23(26(27)46)36-8-17(38)39)53-28-16(11-48-13-19(42)43)51-31(54-33(4,5)6)22(35-7)25(28)45;1-26(2,3)14-11(8-31)37-23(15(28)18(14)34)40-21-12(9-32)38-24(16(29)19(21)35)41-22-13(10-33)39-25(42-27(4,5)6)17(30-7)20(22)36;;;;;/h14-16,20-31,35-37,44-46H,8-13,34H2,1-7H3,(H,38,39)(H,40,41)(H,42,43);11-25,30-36H,8-10,28-29H2,1-7H3;;;;;/q;;5*+1/p-1
InChIKeyWBBLCETUHZJKQW-UHFFFAOYSA-M
MW1511.51 g/mol
LogP-22.96
Rot. Bonds27

About pentasodium;3-amino-2-[5-amino-4-hydroxy-6-[4-hydroxy-2-(hydroxymethyl)-5-(methylamino)-6-[(2-methylpropan-2-yl)oxy]oxan-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-tert-butyl-6-(hydroxymethyl)oxan-4-ol;2-[[5-[3-amino-5-tert-butyl-6-(carboxymethoxymethyl)-4-hydroxyoxan-2-yl]oxy-2-[2-(carboxymethoxymethyl)-4-hydroxy-5-(methylamino)-6-[(2-methylpropan-2-yl)oxy]oxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]acetate

pentasodium;3-amino-2-[5-amino-4-hydroxy-6-[4-hydroxy-2-(hydroxymethyl)-5-(methylamino)-6-[(2-methylpropan-2-yl)oxy]oxan-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-tert-butyl-6-(hydroxymethyl)oxan-4-ol;2-[[5-[3-amino-5-tert-butyl-6-(carboxymethoxymethyl)-4-hydroxyoxan-2-yl]oxy-2-[2-(carboxymethoxymethyl)-4-hydroxy-5-(methylamino)-6-[(2-methylpropan-2-yl)oxy]oxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]acetate (PubChem CID 158790630) has the molecular formula C60H111N6Na5O30+4 and a molecular weight of 1511.51 g/mol. Its IUPAC name is pentasodium;3-amino-2-[5-amino-4-hydroxy-6-[4-hydroxy-2-(hydroxymethyl)-5-(methylamino)-6-[(2-methylpropan-2-yl)oxy]oxan-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-tert-butyl-6-(hydroxymethyl)oxan-4-ol;2-[[5-[3-amino-5-tert-butyl-6-(carboxymethoxymethyl)-4-hydroxyoxan-2-yl]oxy-2-[2-(carboxymethoxymethyl)-4-hydroxy-5-(methylamino)-6-[(2-methylpropan-2-yl)oxy]oxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]acetate.

Molecular Properties

Compound Namepentasodium;3-amino-2-[5-amino-4-hydroxy-6-[4-hydroxy-2-(hydroxymethyl)-5-(methylamino)-6-[(2-methylpropan-2-yl)oxy]oxan-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-tert-butyl-6-(hydroxymethyl)oxan-4-ol;2-[[5-[3-amino-5-tert-butyl-6-(carboxymethoxymethyl)-4-hydroxyoxan-2-yl]oxy-2-[2-(carboxymethoxymethyl)-4-hydroxy-5-(methylamino)-6-[(2-methylpropan-2-yl)oxy]oxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]acetate
PubChem CID158790630
Molecular FormulaC60H111N6Na5O30+4
Molecular Weight1511.51 g/mol
Exact Mass1510.68
IUPAC Namepentasodium;3-amino-2-[5-amino-4-hydroxy-6-[4-hydroxy-2-(hydroxymethyl)-5-(methylamino)-6-[(2-methylpropan-2-yl)oxy]oxan-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-tert-butyl-6-(hydroxymethyl)oxan-4-ol;2-[[5-[3-amino-5-tert-butyl-6-(carboxymethoxymethyl)-4-hydroxyoxan-2-yl]oxy-2-[2-(carboxymethoxymethyl)-4-hydroxy-5-(methylamino)-6-[(2-methylpropan-2-yl)oxy]oxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]acetate
SMILESCNC1C(OC(C)(C)C)OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(C(C)(C)C)C(O)C3N)C(O)C2N)C1O.CNC1C(OC(C)(C)C)OC(COCC(=O)O)C(OC2OC(CO)C(OC3OC(COCC(=O)O)C(C(C)(C)C)C(O)C3N)C(O)C2NCC(=O)[O-])C1O.[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C33H59N3O18.C27H53N3O12.5Na/c1-32(2,3)20-15(10-47-12-18(40)41)50-29(21(34)24(20)44)52-27-14(9-37)49-30(23(26(27)46)36-8-17(38)39)53-28-16(11-48-13-19(42)43)51-31(54-33(4,5)6)22(35-7)25(28)45;1-26(2,3)14-11(8-31)37-23(15(28)18(14)34)40-21-12(9-32)38-24(16(29)19(21)35)41-22-13(10-33)39-25(42-27(4,5)6)17(30-7)20(22)36;;;;;/h14-16,20-31,35-37,44-46H,8-13,34H2,1-7H3,(H,38,39)(H,40,41)(H,42,43);11-25,30-36H,8-10,28-29H2,1-7H3;;;;;/q;;5*+1/p-1
InChIKeyWBBLCETUHZJKQW-UHFFFAOYSA-M
XLogP-22.96
TPSA560.40 Ų
H-Bond Donors18
H-Bond Acceptors34
Rotatable Bonds27
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001511.51
LogP ≤ 5-22.96
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1034

Analyze pentasodium;3-amino-2-[5-amino-4-hydroxy-6-[4-hydroxy-2-(hydroxymethyl)-5-(methylamino)-6-[(2-methylpropan-2-yl)oxy]oxan-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-tert-butyl-6-(hydroxymethyl)oxan-4-ol;2-[[5-[3-amino-5-tert-butyl-6-(carboxymethoxymethyl)-4-hydroxyoxan-2-yl]oxy-2-[2-(carboxymethoxymethyl)-4-hydroxy-5-(methylamino)-6-[(2-methylpropan-2-yl)oxy]oxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of pentasodium;3-amino-2-[5-amino-4-hydroxy-6-[4-hydroxy-2-(hydroxymethyl)-5-(methylamino)-6-[(2-methylpropan-2-yl)oxy]oxan-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-tert-butyl-6-(hydroxymethyl)oxan-4-ol;2-[[5-[3-amino-5-tert-butyl-6-(carboxymethoxymethyl)-4-hydroxyoxan-2-yl]oxy-2-[2-(carboxymethoxymethyl)-4-hydroxy-5-(methylamino)-6-[(2-methylpropan-2-yl)oxy]oxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]acetate?
The IUPAC name of pentasodium;3-amino-2-[5-amino-4-hydroxy-6-[4-hydroxy-2-(hydroxymethyl)-5-(methylamino)-6-[(2-methylpropan-2-yl)oxy]oxan-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-tert-butyl-6-(hydroxymethyl)oxan-4-ol;2-[[5-[3-amino-5-tert-butyl-6-(carboxymethoxymethyl)-4-hydroxyoxan-2-yl]oxy-2-[2-(carboxymethoxymethyl)-4-hydroxy-5-(methylamino)-6-[(2-methylpropan-2-yl)oxy]oxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]acetate (CID 158790630) is pentasodium;3-amino-2-[5-amino-4-hydroxy-6-[4-hydroxy-2-(hydroxymethyl)-5-(methylamino)-6-[(2-methylpropan-2-yl)oxy]oxan-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-tert-butyl-6-(hydroxymethyl)oxan-4-ol;2-[[5-[3-amino-5-tert-butyl-6-(carboxymethoxymethyl)-4-hydroxyoxan-2-yl]oxy-2-[2-(carboxymethoxymethyl)-4-hydroxy-5-(methylamino)-6-[(2-methylpropan-2-yl)oxy]oxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]acetate.
What is the SMILES notation for pentasodium;3-amino-2-[5-amino-4-hydroxy-6-[4-hydroxy-2-(hydroxymethyl)-5-(methylamino)-6-[(2-methylpropan-2-yl)oxy]oxan-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-tert-butyl-6-(hydroxymethyl)oxan-4-ol;2-[[5-[3-amino-5-tert-butyl-6-(carboxymethoxymethyl)-4-hydroxyoxan-2-yl]oxy-2-[2-(carboxymethoxymethyl)-4-hydroxy-5-(methylamino)-6-[(2-methylpropan-2-yl)oxy]oxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]acetate?
The canonical SMILES for pentasodium;3-amino-2-[5-amino-4-hydroxy-6-[4-hydroxy-2-(hydroxymethyl)-5-(methylamino)-6-[(2-methylpropan-2-yl)oxy]oxan-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-tert-butyl-6-(hydroxymethyl)oxan-4-ol;2-[[5-[3-amino-5-tert-butyl-6-(carboxymethoxymethyl)-4-hydroxyoxan-2-yl]oxy-2-[2-(carboxymethoxymethyl)-4-hydroxy-5-(methylamino)-6-[(2-methylpropan-2-yl)oxy]oxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]acetate is CNC1C(OC(C)(C)C)OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(C(C)(C)C)C(O)C3N)C(O)C2N)C1O.CNC1C(OC(C)(C)C)OC(COCC(=O)O)C(OC2OC(CO)C(OC3OC(COCC(=O)O)C(C(C)(C)C)C(O)C3N)C(O)C2NCC(=O)[O-])C1O.[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of pentasodium;3-amino-2-[5-amino-4-hydroxy-6-[4-hydroxy-2-(hydroxymethyl)-5-(methylamino)-6-[(2-methylpropan-2-yl)oxy]oxan-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-tert-butyl-6-(hydroxymethyl)oxan-4-ol;2-[[5-[3-amino-5-tert-butyl-6-(carboxymethoxymethyl)-4-hydroxyoxan-2-yl]oxy-2-[2-(carboxymethoxymethyl)-4-hydroxy-5-(methylamino)-6-[(2-methylpropan-2-yl)oxy]oxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]acetate?
The InChIKey is WBBLCETUHZJKQW-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H59N3O18.C27H53N3O12.5Na/c1-32(2,3)20-15(10-47-12-18(40)41)50-29(21(34)24(20)44)52-27-14(9-37)49-30(23(26(27)46)36-8-17(38)39)53-28-16(11-48-13-19(42)43)51-31(54-33(4,5)6)22(35-7)25(28)45;1-26(2,3)14-11(8-31)37-23(15(28)18(14)34)40-21-12(9-32)38-24(16(29)19(21)35)41-22-13(10-33)39-25(42-27(4,5)6)17(30-7)20(22)36;;;;;/h14-16,20-31,35-37,44-46H,8-13,34H2,1-7H3,(H,38,39)(H,40,41)(H,42,43);11-25,30-36H,8-10,28-29H2,1-7H3;;;;;/q;;5*+1/p-1.
What are the key properties of pentasodium;3-amino-2-[5-amino-4-hydroxy-6-[4-hydroxy-2-(hydroxymethyl)-5-(methylamino)-6-[(2-methylpropan-2-yl)oxy]oxan-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-tert-butyl-6-(hydroxymethyl)oxan-4-ol;2-[[5-[3-amino-5-tert-butyl-6-(carboxymethoxymethyl)-4-hydroxyoxan-2-yl]oxy-2-[2-(carboxymethoxymethyl)-4-hydroxy-5-(methylamino)-6-[(2-methylpropan-2-yl)oxy]oxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]acetate?
pentasodium;3-amino-2-[5-amino-4-hydroxy-6-[4-hydroxy-2-(hydroxymethyl)-5-(methylamino)-6-[(2-methylpropan-2-yl)oxy]oxan-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-tert-butyl-6-(hydroxymethyl)oxan-4-ol;2-[[5-[3-amino-5-tert-butyl-6-(carboxymethoxymethyl)-4-hydroxyoxan-2-yl]oxy-2-[2-(carboxymethoxymethyl)-4-hydroxy-5-(methylamino)-6-[(2-methylpropan-2-yl)oxy]oxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]acetate has a molecular weight of 1511.51 g/mol, XLogP of -22.96, 27 rotatable bonds, 18 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for pentasodium;3-amino-2-[5-amino-4-hydroxy-6-[4-hydroxy-2-(hydroxymethyl)-5-(methylamino)-6-[(2-methylpropan-2-yl)oxy]oxan-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-tert-butyl-6-(hydroxymethyl)oxan-4-ol;2-[[5-[3-amino-5-tert-butyl-6-(carboxymethoxymethyl)-4-hydroxyoxan-2-yl]oxy-2-[2-(carboxymethoxymethyl)-4-hydroxy-5-(methylamino)-6-[(2-methylpropan-2-yl)oxy]oxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]acetate is sourced from PubChem (CID 158790630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).