[(3S,3aR,6R,6aS)-3-amino-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;[(3S,3aR,6R,6aS)-3-(2-aminoethylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;[(3S,3aR,6R,6aS)-3-[2-[(2-hydroxyacetyl)amino]ethylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;[(3S,3aR,6R,6aS)-3-[2-(propanoylamino)ethylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;[(3S,3aR,6R,6aS)-3-(propylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;tert-butyl N-(2-hydroxyethyl)carbamate;(2-chloro-2-oxoethyl) acetate;N,N-diethylethanamine

C61H112ClN15O34 — CID 159639593

About [(3S,3aR,6R,6aS)-3-amino-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;[(3S,3aR,6R,6aS)-3-(2-aminoethylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;[(3S,3aR,6R,6aS)-3-[2-[(2-hydroxyacetyl)amino]ethylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;[(3S,3aR,6R,6aS)-3-[2-(propanoylamino)ethylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;[(3S,3aR,6R,6aS)-3-(propylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;tert-butyl N-(2-hydroxyethyl)carbamate;(2-chloro-2-oxoethyl) acetate;N,N-diethylethanamine

[(3S,3aR,6R,6aS)-3-amino-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;[(3S,3aR,6R,6aS)-3-(2-aminoethylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;[(3S,3aR,6R,6aS)-3-[2-[(2-hydroxyacetyl)amino]ethylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;[(3S,3aR,6R,6aS)-3-[2-(propanoylamino)ethylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;[(3S,3aR,6R,6aS)-3-(propylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;tert-butyl N-(2-hydroxyethyl)carbamate;(2-chloro-2-oxoethyl) acetate;N,N-diethylethanamine (PubChem CID 159639593) has the molecular formula C61H112ClN15O34 and a molecular weight of 1635.09 g/mol. Its IUPAC name is [(3S,3aR,6R,6aS)-3-amino-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;[(3S,3aR,6R,6aS)-3-(2-aminoethylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;[(3S,3aR,6R,6aS)-3-[2-[(2-hydroxyacetyl)amino]ethylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;[(3S,3aR,6R,6aS)-3-[2-(propanoylamino)ethylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;[(3S,3aR,6R,6aS)-3-(propylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;tert-butyl N-(2-hydroxyethyl)carbamate;(2-chloro-2-oxoethyl) acetate;N,N-diethylethanamine.

Molecular Properties

• Compound Name: [(3S,3aR,6R,6aS)-3-amino-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;[(3S,3aR,6R,6aS)-3-(2-aminoethylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;[(3S,3aR,6R,6aS)-3-[2-[(2-hydroxyacetyl)amino]ethylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;[(3S,3aR,6R,6aS)-3-[2-(propanoylamino)ethylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;[(3S,3aR,6R,6aS)-3-(propylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;tert-butyl N-(2-hydroxyethyl)carbamate;(2-chloro-2-oxoethyl) acetate;N,N-diethylethanamine
• PubChem CID: 159639593
• Molecular Formula: C61H112ClN15O34
• Molecular Weight: 1635.09 g/mol
• Exact Mass: 1633.72
• IUPAC Name: [(3S,3aR,6R,6aS)-3-amino-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;[(3S,3aR,6R,6aS)-3-(2-aminoethylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;[(3S,3aR,6R,6aS)-3-[2-[(2-hydroxyacetyl)amino]ethylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;[(3S,3aR,6R,6aS)-3-[2-(propanoylamino)ethylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;[(3S,3aR,6R,6aS)-3-(propylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;tert-butyl N-(2-hydroxyethyl)carbamate;(2-chloro-2-oxoethyl) acetate;N,N-diethylethanamine
• SMILES: CC(=O)OCC(=O)Cl.CC(C)(C)OC(=O)NCCO.CCC(=O)NCCN[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-].CCCN[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-].CCN(CC)CC.NCCN[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-].N[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-].O=C(CO)NCCN[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-]
• InChI: InChI=1S/C11H19N3O6.C10H17N3O7.C9H16N2O5.C8H15N3O5.C7H15NO3.C6H10N2O5.C6H15N.C4H5ClO3/c1-2-9(15)13-4-3-12-7-5-18-11-8(20-14(16)17)6-19-10(7)11;14-3-8(15)12-2-1-11-6-4-18-10-7(20-13(16)17)5-19-9(6)10;1-2-3-10-6-4-14-9-7(16-11(12)13)5-15-8(6)9;9-1-2-10-5-3-14-8-6(16-11(12)13)4-15-7(5)8;1-7(2,3)11-6(10)8-4-5-9;7-3-1-11-6-4(13-8(9)10)2-12-5(3)6;1-4-7(5-2)6-3;1-3(6)8-2-4(5)7/h7-8,10-12H,2-6H2,1H3,(H,13,15);6-7,9-11,14H,1-5H2,(H,12,15);6-10H,2-5H2,1H3;5-8,10H,1-4,9H2;9H,4-5H2,1-3H3,(H,8,10);3-6H,1-2,7H2;4-6H2,1-3H3;2H2,1H3/t7-,8+,10+,11+;6-,7+,9+,10+;6-,7+,8+,9+;5-,6+,7+,8+;;3-,4+,5+,6+;;/m0000.0../s1
• InChIKey: MQEJIIMDBNJKHW-BZFRMODISA-N
• XLogP: -4.87
• TPSA: 637.91 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 41
• Rotatable Bonds: 33
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1635.09
LogP ≤ 5	-4.87
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,6R,6aS)-3-amino-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;[(3S,3aR,6R,6aS)-3-(2-aminoethylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;[(3S,3aR,6R,6aS)-3-[2-[(2-hydroxyacetyl)amino]ethylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;[(3S,3aR,6R,6aS)-3-[2-(propanoylamino)ethylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;[(3S,3aR,6R,6aS)-3-(propylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;tert-butyl N-(2-hydroxyethyl)carbamate;(2-chloro-2-oxoethyl) acetate;N,N-diethylethanamine?

The IUPAC name of [(3S,3aR,6R,6aS)-3-amino-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;[(3S,3aR,6R,6aS)-3-(2-aminoethylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;[(3S,3aR,6R,6aS)-3-[2-[(2-hydroxyacetyl)amino]ethylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;[(3S,3aR,6R,6aS)-3-[2-(propanoylamino)ethylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;[(3S,3aR,6R,6aS)-3-(propylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;tert-butyl N-(2-hydroxyethyl)carbamate;(2-chloro-2-oxoethyl) acetate;N,N-diethylethanamine (CID 159639593) is [(3S,3aR,6R,6aS)-3-amino-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;[(3S,3aR,6R,6aS)-3-(2-aminoethylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;[(3S,3aR,6R,6aS)-3-[2-[(2-hydroxyacetyl)amino]ethylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;[(3S,3aR,6R,6aS)-3-[2-(propanoylamino)ethylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;[(3S,3aR,6R,6aS)-3-(propylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;tert-butyl N-(2-hydroxyethyl)carbamate;(2-chloro-2-oxoethyl) acetate;N,N-diethylethanamine.

What is the SMILES notation for [(3S,3aR,6R,6aS)-3-amino-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;[(3S,3aR,6R,6aS)-3-(2-aminoethylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;[(3S,3aR,6R,6aS)-3-[2-[(2-hydroxyacetyl)amino]ethylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;[(3S,3aR,6R,6aS)-3-[2-(propanoylamino)ethylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;[(3S,3aR,6R,6aS)-3-(propylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;tert-butyl N-(2-hydroxyethyl)carbamate;(2-chloro-2-oxoethyl) acetate;N,N-diethylethanamine?

The canonical SMILES for [(3S,3aR,6R,6aS)-3-amino-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;[(3S,3aR,6R,6aS)-3-(2-aminoethylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;[(3S,3aR,6R,6aS)-3-[2-[(2-hydroxyacetyl)amino]ethylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;[(3S,3aR,6R,6aS)-3-[2-(propanoylamino)ethylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;[(3S,3aR,6R,6aS)-3-(propylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;tert-butyl N-(2-hydroxyethyl)carbamate;(2-chloro-2-oxoethyl) acetate;N,N-diethylethanamine is CC(=O)OCC(=O)Cl.CC(C)(C)OC(=O)NCCO.CCC(=O)NCCN[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-].CCCN[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-].CCN(CC)CC.NCCN[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-].N[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-].O=C(CO)NCCN[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-].

What is the InChIKey of [(3S,3aR,6R,6aS)-3-amino-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;[(3S,3aR,6R,6aS)-3-(2-aminoethylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;[(3S,3aR,6R,6aS)-3-[2-[(2-hydroxyacetyl)amino]ethylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;[(3S,3aR,6R,6aS)-3-[2-(propanoylamino)ethylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;[(3S,3aR,6R,6aS)-3-(propylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;tert-butyl N-(2-hydroxyethyl)carbamate;(2-chloro-2-oxoethyl) acetate;N,N-diethylethanamine?

The InChIKey is MQEJIIMDBNJKHW-BZFRMODISA-N. The full InChI is InChI=1S/C11H19N3O6.C10H17N3O7.C9H16N2O5.C8H15N3O5.C7H15NO3.C6H10N2O5.C6H15N.C4H5ClO3/c1-2-9(15)13-4-3-12-7-5-18-11-8(20-14(16)17)6-19-10(7)11;14-3-8(15)12-2-1-11-6-4-18-10-7(20-13(16)17)5-19-9(6)10;1-2-3-10-6-4-14-9-7(16-11(12)13)5-15-8(6)9;9-1-2-10-5-3-14-8-6(16-11(12)13)4-15-7(5)8;1-7(2,3)11-6(10)8-4-5-9;7-3-1-11-6-4(13-8(9)10)2-12-5(3)6;1-4-7(5-2)6-3;1-3(6)8-2-4(5)7/h7-8,10-12H,2-6H2,1H3,(H,13,15);6-7,9-11,14H,1-5H2,(H,12,15);6-10H,2-5H2,1H3;5-8,10H,1-4,9H2;9H,4-5H2,1-3H3,(H,8,10);3-6H,1-2,7H2;4-6H2,1-3H3;2H2,1H3/t7-,8+,10+,11+;6-,7+,9+,10+;6-,7+,8+,9+;5-,6+,7+,8+;;3-,4+,5+,6+;;/m0000.0../s1.

What are the key properties of [(3S,3aR,6R,6aS)-3-amino-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;[(3S,3aR,6R,6aS)-3-(2-aminoethylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;[(3S,3aR,6R,6aS)-3-[2-[(2-hydroxyacetyl)amino]ethylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;[(3S,3aR,6R,6aS)-3-[2-(propanoylamino)ethylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;[(3S,3aR,6R,6aS)-3-(propylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;tert-butyl N-(2-hydroxyethyl)carbamate;(2-chloro-2-oxoethyl) acetate;N,N-diethylethanamine?

[(3S,3aR,6R,6aS)-3-amino-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;[(3S,3aR,6R,6aS)-3-(2-aminoethylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;[(3S,3aR,6R,6aS)-3-[2-[(2-hydroxyacetyl)amino]ethylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;[(3S,3aR,6R,6aS)-3-[2-(propanoylamino)ethylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;[(3S,3aR,6R,6aS)-3-(propylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;tert-butyl N-(2-hydroxyethyl)carbamate;(2-chloro-2-oxoethyl) acetate;N,N-diethylethanamine has a molecular weight of 1635.09 g/mol, XLogP of -4.87, 33 rotatable bonds, 11 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,3aR,6R,6aS)-3-amino-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;[(3S,3aR,6R,6aS)-3-(2-aminoethylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;[(3S,3aR,6R,6aS)-3-[2-[(2-hydroxyacetyl)amino]ethylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;[(3S,3aR,6R,6aS)-3-[2-(propanoylamino)ethylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;[(3S,3aR,6R,6aS)-3-(propylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;tert-butyl N-(2-hydroxyethyl)carbamate;(2-chloro-2-oxoethyl) acetate;N,N-diethylethanamine is sourced from PubChem (CID 159639593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).