(2S,3S,7R,8R)-2-[[2-[2-(2-ethoxy-2-oxoethoxy)ethoxy]acetyl]amino]-7,8-dihydroxy-N-[2-(trifluoromethyl)pyrimidin-4-yl]-4-oxaspiro[2.5]octane-6-carbonitrilium

C21H26F3N4O8+ — CID 177015696

IUPAC(2S,3S,7R,8R)-2-[[2-[2-(2-ethoxy-2-oxoethoxy)ethoxy]acetyl]amino]-7,8-dihydroxy-N-[2-(trifluoromethyl)pyrimidin-4-yl]-4-oxaspiro[2.5]octane-6-carbonitrilium
SMILESCCOC(=O)COCCOCC(=O)N[C@H]1C[C@]12OCC(C#[N+]c1ccnc(C(F)(F)F)n1)[C@@H](O)[C@H]2O
InChIInChI=1S/C21H25F3N4O8/c1-2-35-16(30)11-34-6-5-33-10-15(29)27-13-7-20(13)18(32)17(31)12(9-36-20)8-26-14-3-4-25-19(28-14)21(22,23)24/h3-4,12-13,17-18,31-32H,2,5-7,9-11H2,1H3/p+1/t12?,13-,17+,18+,20-/m0/s1
InChIKeyOPGGNQRAPSZPIM-ZWXLEXBCSA-O
MW519.45 g/mol
LogP0.05
Rot. Bonds9

About (2S,3S,7R,8R)-2-[[2-[2-(2-ethoxy-2-oxoethoxy)ethoxy]acetyl]amino]-7,8-dihydroxy-N-[2-(trifluoromethyl)pyrimidin-4-yl]-4-oxaspiro[2.5]octane-6-carbonitrilium

(2S,3S,7R,8R)-2-[[2-[2-(2-ethoxy-2-oxoethoxy)ethoxy]acetyl]amino]-7,8-dihydroxy-N-[2-(trifluoromethyl)pyrimidin-4-yl]-4-oxaspiro[2.5]octane-6-carbonitrilium (PubChem CID 177015696) has the molecular formula C21H26F3N4O8+ and a molecular weight of 519.45 g/mol. Its IUPAC name is (2S,3S,7R,8R)-2-[[2-[2-(2-ethoxy-2-oxoethoxy)ethoxy]acetyl]amino]-7,8-dihydroxy-N-[2-(trifluoromethyl)pyrimidin-4-yl]-4-oxaspiro[2.5]octane-6-carbonitrilium.

Molecular Properties

Compound Name(2S,3S,7R,8R)-2-[[2-[2-(2-ethoxy-2-oxoethoxy)ethoxy]acetyl]amino]-7,8-dihydroxy-N-[2-(trifluoromethyl)pyrimidin-4-yl]-4-oxaspiro[2.5]octane-6-carbonitrilium
PubChem CID177015696
Molecular FormulaC21H26F3N4O8+
Molecular Weight519.45 g/mol
Exact Mass519.17
IUPAC Name(2S,3S,7R,8R)-2-[[2-[2-(2-ethoxy-2-oxoethoxy)ethoxy]acetyl]amino]-7,8-dihydroxy-N-[2-(trifluoromethyl)pyrimidin-4-yl]-4-oxaspiro[2.5]octane-6-carbonitrilium
SMILESCCOC(=O)COCCOCC(=O)N[C@H]1C[C@]12OCC(C#[N+]c1ccnc(C(F)(F)F)n1)[C@@H](O)[C@H]2O
InChIInChI=1S/C21H25F3N4O8/c1-2-35-16(30)11-34-6-5-33-10-15(29)27-13-7-20(13)18(32)17(31)12(9-36-20)8-26-14-3-4-25-19(28-14)21(22,23)24/h3-4,12-13,17-18,31-32H,2,5-7,9-11H2,1H3/p+1/t12?,13-,17+,18+,20-/m0/s1
InChIKeyOPGGNQRAPSZPIM-ZWXLEXBCSA-O
XLogP0.05
TPSA153.69 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.45
LogP ≤ 50.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S,3S,7R,8R)-2-[[2-[2-(2-ethoxy-2-oxoethoxy)ethoxy]acetyl]amino]-7,8-dihydroxy-N-[2-(trifluoromethyl)pyrimidin-4-yl]-4-oxaspiro[2.5]octane-6-carbonitrilium with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,7R,8R)-2-[[2-[2-(2-ethoxy-2-oxoethoxy)ethoxy]acetyl]amino]-7,8-dihydroxy-N-[2-(trifluoromethyl)pyrimidin-4-yl]-4-oxaspiro[2.5]octane-6-carbonitrilium?
The IUPAC name of (2S,3S,7R,8R)-2-[[2-[2-(2-ethoxy-2-oxoethoxy)ethoxy]acetyl]amino]-7,8-dihydroxy-N-[2-(trifluoromethyl)pyrimidin-4-yl]-4-oxaspiro[2.5]octane-6-carbonitrilium (CID 177015696) is (2S,3S,7R,8R)-2-[[2-[2-(2-ethoxy-2-oxoethoxy)ethoxy]acetyl]amino]-7,8-dihydroxy-N-[2-(trifluoromethyl)pyrimidin-4-yl]-4-oxaspiro[2.5]octane-6-carbonitrilium.
What is the SMILES notation for (2S,3S,7R,8R)-2-[[2-[2-(2-ethoxy-2-oxoethoxy)ethoxy]acetyl]amino]-7,8-dihydroxy-N-[2-(trifluoromethyl)pyrimidin-4-yl]-4-oxaspiro[2.5]octane-6-carbonitrilium?
The canonical SMILES for (2S,3S,7R,8R)-2-[[2-[2-(2-ethoxy-2-oxoethoxy)ethoxy]acetyl]amino]-7,8-dihydroxy-N-[2-(trifluoromethyl)pyrimidin-4-yl]-4-oxaspiro[2.5]octane-6-carbonitrilium is CCOC(=O)COCCOCC(=O)N[C@H]1C[C@]12OCC(C#[N+]c1ccnc(C(F)(F)F)n1)[C@@H](O)[C@H]2O.
What is the InChIKey of (2S,3S,7R,8R)-2-[[2-[2-(2-ethoxy-2-oxoethoxy)ethoxy]acetyl]amino]-7,8-dihydroxy-N-[2-(trifluoromethyl)pyrimidin-4-yl]-4-oxaspiro[2.5]octane-6-carbonitrilium?
The InChIKey is OPGGNQRAPSZPIM-ZWXLEXBCSA-O. The full InChI is InChI=1S/C21H25F3N4O8/c1-2-35-16(30)11-34-6-5-33-10-15(29)27-13-7-20(13)18(32)17(31)12(9-36-20)8-26-14-3-4-25-19(28-14)21(22,23)24/h3-4,12-13,17-18,31-32H,2,5-7,9-11H2,1H3/p+1/t12?,13-,17+,18+,20-/m0/s1.
What are the key properties of (2S,3S,7R,8R)-2-[[2-[2-(2-ethoxy-2-oxoethoxy)ethoxy]acetyl]amino]-7,8-dihydroxy-N-[2-(trifluoromethyl)pyrimidin-4-yl]-4-oxaspiro[2.5]octane-6-carbonitrilium?
(2S,3S,7R,8R)-2-[[2-[2-(2-ethoxy-2-oxoethoxy)ethoxy]acetyl]amino]-7,8-dihydroxy-N-[2-(trifluoromethyl)pyrimidin-4-yl]-4-oxaspiro[2.5]octane-6-carbonitrilium has a molecular weight of 519.45 g/mol, XLogP of 0.05, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,7R,8R)-2-[[2-[2-(2-ethoxy-2-oxoethoxy)ethoxy]acetyl]amino]-7,8-dihydroxy-N-[2-(trifluoromethyl)pyrimidin-4-yl]-4-oxaspiro[2.5]octane-6-carbonitrilium is sourced from PubChem (CID 177015696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).