[(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

C12H17N3O8S — CID 10715944

IUPAC[(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
SMILESO=C(CNC(=O)[C@@H]1CSCN1)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-]
InChIInChI=1S/C12H17N3O8S/c16-9(1-13-12(17)6-4-24-5-14-6)22-7-2-20-11-8(23-15(18)19)3-21-10(7)11/h6-8,10-11,14H,1-5H2,(H,13,17)/t6-,7-,8+,10+,11+/m0/s1
InChIKeyPMLKYGWRZDMAKM-WFADCGHZSA-N
MW363.35 g/mol
LogP-1.95
Rot. Bonds6

About [(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

[(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 (PubChem CID 10715944) has the molecular formula C12H17N3O8S and a molecular weight of 363.35 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID10715944
Molecular FormulaC12H17N3O8S
Molecular Weight363.35 g/mol
Exact Mass363.07
IUPAC Name[(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
SMILESO=C(CNC(=O)[C@@H]1CSCN1)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-]
InChIInChI=1S/C12H17N3O8S/c16-9(1-13-12(17)6-4-24-5-14-6)22-7-2-20-11-8(23-15(18)19)3-21-10(7)11/h6-8,10-11,14H,1-5H2,(H,13,17)/t6-,7-,8+,10+,11+/m0/s1
InChIKeyPMLKYGWRZDMAKM-WFADCGHZSA-N
XLogP-1.95
TPSA138.26 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.35
LogP ≤ 5-1.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-[[(4R)-1,3-thiazolidine-4-carbonyl]amino]acetate with MolForge

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Related Compounds

[(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
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
2-[[(4R)-1,3-thiazolidine-4-carbonyl](15N)amino]acetic acid
CID 171381409
ethyl 2-[[(4S)-1,3-thiazolidine-4-carbonyl]amino]acetate;hydrochloride
CID 119279987
[(3S,3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] N-butylcarbamate
CID 25133941
(4S)-N-(2-acetamidoethyl)-1,3-thiazolidine-4-carboxamide;hydrochloride
CID 119268318
N-(2-bromoethyl)-1,3-thiazolidine-4-carboxamide
CID 154729350
[(3R,3aS,6S,6aS)-6-sulfanyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] nitrate disulfide
CID 87461078
N-(3-amino-3-oxopropyl)-1,3-thiazolidine-4-carboxamide
CID 43553640
(4S)-N-(oxan-4-ylmethyl)-1,3-thiazolidine-4-carboxamide
CID 119290243
N-(4-aminobutyl)-1,3-thiazolidine-4-carboxamide
CID 61276051

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is O=C(CNC(=O)[C@@H]1CSCN1)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-].
What is the InChIKey of [(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?
The InChIKey is PMLKYGWRZDMAKM-WFADCGHZSA-N. The full InChI is InChI=1S/C12H17N3O8S/c16-9(1-13-12(17)6-4-24-5-14-6)22-7-2-20-11-8(23-15(18)19)3-21-10(7)11/h6-8,10-11,14H,1-5H2,(H,13,17)/t6-,7-,8+,10+,11+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 363.35 g/mol, XLogP of -1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 10715944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).