[(3R,3aR,6S,6aS)-3-(2-oxopropylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate

C10H15N3O7 — CID 158764870

IUPAC[(3R,3aR,6S,6aS)-3-(2-oxopropylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate
SMILESCC(=O)CNC(=O)N[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O[N+](=O)[O-]
InChIInChI=1S/C10H15N3O7/c1-5(14)2-11-10(15)12-6-3-18-9-7(20-13(16)17)4-19-8(6)9/h6-9H,2-4H2,1H3,(H2,11,12,15)/t6-,7+,8-,9-/m1/s1
InChIKeyBJYKJAGCJRIQFJ-BZNPZCIMSA-N
MW289.24 g/mol
LogP-1.38
Rot. Bonds5

About [(3R,3aR,6S,6aS)-3-(2-oxopropylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate

[(3R,3aR,6S,6aS)-3-(2-oxopropylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate (PubChem CID 158764870) has the molecular formula C10H15N3O7 and a molecular weight of 289.24 g/mol. Its IUPAC name is [(3R,3aR,6S,6aS)-3-(2-oxopropylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate.

Molecular Properties

Compound Name[(3R,3aR,6S,6aS)-3-(2-oxopropylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate
PubChem CID158764870
Molecular FormulaC10H15N3O7
Molecular Weight289.24 g/mol
Exact Mass289.09
IUPAC Name[(3R,3aR,6S,6aS)-3-(2-oxopropylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate
SMILESCC(=O)CNC(=O)N[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O[N+](=O)[O-]
InChIInChI=1S/C10H15N3O7/c1-5(14)2-11-10(15)12-6-3-18-9-7(20-13(16)17)4-19-8(6)9/h6-9H,2-4H2,1H3,(H2,11,12,15)/t6-,7+,8-,9-/m1/s1
InChIKeyBJYKJAGCJRIQFJ-BZNPZCIMSA-N
XLogP-1.38
TPSA129.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.24
LogP ≤ 5-1.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3R,3aR,6S,6aS)-3-(2-oxopropylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate with MolForge

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Related Compounds

[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
[(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
[(6aR)-3-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate
CID 16757692
[(3S,3aS,6R,6aR)-3-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate
CID 13019155
[(3S,3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] acetate
CID 11183884
[(3R,3aR,6S,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] acetate
CID 22862650
[(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)-3-[[(4R)-1,3-thiazolidine-4-carbonyl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate
CID 10641017
[(3S,3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] N-methylcarbamate
CID 25129843
tert-butyl N-[(2R)-1-[[(3S,3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-3-(acetamidomethylsulfanyl)-1-oxopropan-2-yl]carbamate
CID 10837840

Frequently Asked Questions

What is the IUPAC name of [(3R,3aR,6S,6aS)-3-(2-oxopropylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate?
The IUPAC name of [(3R,3aR,6S,6aS)-3-(2-oxopropylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate (CID 158764870) is [(3R,3aR,6S,6aS)-3-(2-oxopropylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate.
What is the SMILES notation for [(3R,3aR,6S,6aS)-3-(2-oxopropylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate?
The canonical SMILES for [(3R,3aR,6S,6aS)-3-(2-oxopropylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate is CC(=O)CNC(=O)N[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O[N+](=O)[O-].
What is the InChIKey of [(3R,3aR,6S,6aS)-3-(2-oxopropylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate?
The InChIKey is BJYKJAGCJRIQFJ-BZNPZCIMSA-N. The full InChI is InChI=1S/C10H15N3O7/c1-5(14)2-11-10(15)12-6-3-18-9-7(20-13(16)17)4-19-8(6)9/h6-9H,2-4H2,1H3,(H2,11,12,15)/t6-,7+,8-,9-/m1/s1.
What are the key properties of [(3R,3aR,6S,6aS)-3-(2-oxopropylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate?
[(3R,3aR,6S,6aS)-3-(2-oxopropylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate has a molecular weight of 289.24 g/mol, XLogP of -1.38, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aR,6S,6aS)-3-(2-oxopropylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate is sourced from PubChem (CID 158764870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).