[(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

C10H15N3O6S — CID 10641017

IUPAC[(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
SMILESO=C(N[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-])[C@@H]1CSCN1
InChIInChI=1S/C10H15N3O6S/c14-10(6-3-20-4-11-6)12-5-1-17-9-7(19-13(15)16)2-18-8(5)9/h5-9,11H,1-4H2,(H,12,14)/t5-,6-,7+,8+,9+/m0/s1
InChIKeyZHPZDPNSLYPDNW-OFPUPOEVSA-N
MW305.31 g/mol
LogP-1.49
Rot. Bonds4

About [(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

[(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 (PubChem CID 10641017) has the molecular formula C10H15N3O6S and a molecular weight of 305.31 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID10641017
Molecular FormulaC10H15N3O6S
Molecular Weight305.31 g/mol
Exact Mass305.07
IUPAC Name[(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
SMILESO=C(N[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-])[C@@H]1CSCN1
InChIInChI=1S/C10H15N3O6S/c14-10(6-3-20-4-11-6)12-5-1-17-9-7(19-13(15)16)2-18-8(5)9/h5-9,11H,1-4H2,(H,12,14)/t5-,6-,7+,8+,9+/m0/s1
InChIKeyZHPZDPNSLYPDNW-OFPUPOEVSA-N
XLogP-1.49
TPSA111.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.31
LogP ≤ 5-1.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(3S,3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-[[(4R)-1,3-thiazolidine-4-carbonyl]amino]acetate
CID 10715944
[(3R,3aR,6S,6aS)-3-(carbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate
CID 146656627
[(3R,3aR,6aS)-3-[(2-hydroxyacetyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate
CID 146656595
[(6aR)-3-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate
CID 16757692
[(3R,3aR,6S,6aS)-3-(2-oxopropylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate
CID 158764870
[(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-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;hydrochloride
CID 67718674
2-[[(4R)-1,3-thiazolidine-4-carbonyl]amino]ethyl nitrate
CID 11775674
[(3S,3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] hydrogen carbonate
CID 68664701
[(3S,3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] acetate
CID 11183884
N-(2-methylcyclobutyl)-1,3-thiazolidine-4-carboxamide
CID 126981481
N-(2-hydroxycyclohexyl)-1,3-thiazolidine-4-carboxamide
CID 62359079

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is O=C(N[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-])[C@@H]1CSCN1.
What is the InChIKey of [(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?
The InChIKey is ZHPZDPNSLYPDNW-OFPUPOEVSA-N. The full InChI is InChI=1S/C10H15N3O6S/c14-10(6-3-20-4-11-6)12-5-1-17-9-7(19-13(15)16)2-18-8(5)9/h5-9,11H,1-4H2,(H,12,14)/t5-,6-,7+,8+,9+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 305.31 g/mol, XLogP of -1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 10641017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).