[2-[[2-[[(3S,3aR,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-2-oxoethyl]amino]-2-oxoethyl] acetate

C12H17N3O9 — CID 146656604

IUPAC[2-[[2-[[(3S,3aR,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-2-oxoethyl]amino]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)NCC(=O)N[C@H]1CO[C@@H]2C(O[N+](=O)[O-])CO[C@H]12
InChIInChI=1S/C12H17N3O9/c1-6(16)21-5-10(18)13-2-9(17)14-7-3-22-12-8(24-15(19)20)4-23-11(7)12/h7-8,11-12H,2-5H2,1H3,(H,13,18)(H,14,17)/t7-,8?,11+,12+/m0/s1
InChIKeyXKEQEJWOLOQNKW-IWGDBUMESA-N
MW347.28 g/mol
LogP-2.47
Rot. Bonds7

About [2-[[2-[[(3S,3aR,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-2-oxoethyl]amino]-2-oxoethyl] acetate

[2-[[2-[[(3S,3aR,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-2-oxoethyl]amino]-2-oxoethyl] acetate (PubChem CID 146656604) has the molecular formula C12H17N3O9 and a molecular weight of 347.28 g/mol. Its IUPAC name is [2-[[2-[[(3S,3aR,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-2-oxoethyl]amino]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[[2-[[(3S,3aR,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-2-oxoethyl]amino]-2-oxoethyl] acetate
PubChem CID146656604
Molecular FormulaC12H17N3O9
Molecular Weight347.28 g/mol
Exact Mass347.10
IUPAC Name[2-[[2-[[(3S,3aR,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-2-oxoethyl]amino]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)NCC(=O)N[C@H]1CO[C@@H]2C(O[N+](=O)[O-])CO[C@H]12
InChIInChI=1S/C12H17N3O9/c1-6(16)21-5-10(18)13-2-9(17)14-7-3-22-12-8(24-15(19)20)4-23-11(7)12/h7-8,11-12H,2-5H2,1H3,(H,13,18)(H,14,17)/t7-,8?,11+,12+/m0/s1
InChIKeyXKEQEJWOLOQNKW-IWGDBUMESA-N
XLogP-2.47
TPSA155.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.28
LogP ≤ 5-2.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [2-[[2-[[(3S,3aR,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-2-oxoethyl]amino]-2-oxoethyl] acetate with MolForge

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Related Compounds

[(3R,3aR,6S,6aS)-3-(2-oxopropylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate
CID 158764870
[(3R,3aR,6aS)-3-[(2-hydroxyacetyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate
CID 146656595
[(3S,3aR,6aS)-3-[(2-hydroxyacetyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate
CID 146656376
[(3R,3aR,6S,6aS)-3-(carbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate
CID 146656627
[(3R,3aR,6S,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] acetate
CID 22862650
[(3S,3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] acetate
CID 11183884
[(3S,3aS,6R,6aR)-3-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate
CID 13019155
[(6aR)-3-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate
CID 16757692
[(3S,3aR,6S,6aS)-3-[[2-[(2-benzylsulfanylbenzoyl)amino]acetyl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate
CID 10790663
[(3S,3aR,6R,6aS)-3-[[(4R)-1,3-thiazolidine-4-carbonyl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate
CID 10641017
[(3R,3aS,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate
CID 7048690
[(3S,3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] N-methylcarbamate
CID 25129843

Frequently Asked Questions

What is the IUPAC name of [2-[[2-[[(3S,3aR,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-2-oxoethyl]amino]-2-oxoethyl] acetate?
The IUPAC name of [2-[[2-[[(3S,3aR,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-2-oxoethyl]amino]-2-oxoethyl] acetate (CID 146656604) is [2-[[2-[[(3S,3aR,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-2-oxoethyl]amino]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[[2-[[(3S,3aR,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-2-oxoethyl]amino]-2-oxoethyl] acetate?
The canonical SMILES for [2-[[2-[[(3S,3aR,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-2-oxoethyl]amino]-2-oxoethyl] acetate is CC(=O)OCC(=O)NCC(=O)N[C@H]1CO[C@@H]2C(O[N+](=O)[O-])CO[C@H]12.
What is the InChIKey of [2-[[2-[[(3S,3aR,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-2-oxoethyl]amino]-2-oxoethyl] acetate?
The InChIKey is XKEQEJWOLOQNKW-IWGDBUMESA-N. The full InChI is InChI=1S/C12H17N3O9/c1-6(16)21-5-10(18)13-2-9(17)14-7-3-22-12-8(24-15(19)20)4-23-11(7)12/h7-8,11-12H,2-5H2,1H3,(H,13,18)(H,14,17)/t7-,8?,11+,12+/m0/s1.
What are the key properties of [2-[[2-[[(3S,3aR,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-2-oxoethyl]amino]-2-oxoethyl] acetate?
[2-[[2-[[(3S,3aR,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-2-oxoethyl]amino]-2-oxoethyl] acetate has a molecular weight of 347.28 g/mol, XLogP of -2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-[[(3S,3aR,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-2-oxoethyl]amino]-2-oxoethyl] acetate is sourced from PubChem (CID 146656604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).