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

C7H11N3O6 — CID 146656627

IUPAC[(3R,3aR,6S,6aS)-3-(carbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate
SMILESNC(=O)N[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O[N+](=O)[O-]
InChIInChI=1S/C7H11N3O6/c8-7(11)9-3-1-14-6-4(16-10(12)13)2-15-5(3)6/h3-6H,1-2H2,(H3,8,9,11)/t3-,4+,5-,6-/m1/s1
InChIKeyKMEYLKSNMMJILQ-JGWLITMVSA-N
MW233.18 g/mol
LogP-1.60
Rot. Bonds3

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

[(3R,3aR,6S,6aS)-3-(carbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate (PubChem CID 146656627) has the molecular formula C7H11N3O6 and a molecular weight of 233.18 g/mol. Its IUPAC name is [(3R,3aR,6S,6aS)-3-(carbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate.

Molecular Properties

Compound Name[(3R,3aR,6S,6aS)-3-(carbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate
PubChem CID146656627
Molecular FormulaC7H11N3O6
Molecular Weight233.18 g/mol
Exact Mass233.06
IUPAC Name[(3R,3aR,6S,6aS)-3-(carbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate
SMILESNC(=O)N[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O[N+](=O)[O-]
InChIInChI=1S/C7H11N3O6/c8-7(11)9-3-1-14-6-4(16-10(12)13)2-15-5(3)6/h3-6H,1-2H2,(H3,8,9,11)/t3-,4+,5-,6-/m1/s1
InChIKeyKMEYLKSNMMJILQ-JGWLITMVSA-N
XLogP-1.60
TPSA125.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.18
LogP ≤ 5-1.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R,3aR,6S,6aS)-3-(carbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate?
The IUPAC name of [(3R,3aR,6S,6aS)-3-(carbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate (CID 146656627) is [(3R,3aR,6S,6aS)-3-(carbamoylamino)-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-(carbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate?
The canonical SMILES for [(3R,3aR,6S,6aS)-3-(carbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate is NC(=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-(carbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate?
The InChIKey is KMEYLKSNMMJILQ-JGWLITMVSA-N. The full InChI is InChI=1S/C7H11N3O6/c8-7(11)9-3-1-14-6-4(16-10(12)13)2-15-5(3)6/h3-6H,1-2H2,(H3,8,9,11)/t3-,4+,5-,6-/m1/s1.
What are the key properties of [(3R,3aR,6S,6aS)-3-(carbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate?
[(3R,3aR,6S,6aS)-3-(carbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate has a molecular weight of 233.18 g/mol, XLogP of -1.60, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aR,6S,6aS)-3-(carbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate is sourced from PubChem (CID 146656627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).