(4R,5R,6R)-6-[[[2-[2-(carboxymethoxy)ethoxy]acetyl]amino]methyl]-4,5-dihydroxy-N-[2-(trifluoromethyl)pyrimidin-4-yl]oxane-3-carbonitrilium

C18H22F3N4O8+ — CID 171558079

IUPAC(4R,5R,6R)-6-[[[2-[2-(carboxymethoxy)ethoxy]acetyl]amino]methyl]-4,5-dihydroxy-N-[2-(trifluoromethyl)pyrimidin-4-yl]oxane-3-carbonitrilium
SMILESO=C(O)COCCOCC(=O)NC[C@H]1OCC(C#[N+]c2ccnc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H21F3N4O8/c19-18(20,21)17-22-2-1-12(25-17)23-5-10-7-33-11(16(30)15(10)29)6-24-13(26)8-31-3-4-32-9-14(27)28/h1-2,10-11,15-16,29-30H,3-4,6-9H2,(H-,24,26,27,28)/p+1/t10?,11-,15-,16+/m1/s1
InChIKeyCGFOQAMNRJTQQL-WLIFUFSASA-O
MW479.39 g/mol
LogP-0.57
Rot. Bonds9

About (4R,5R,6R)-6-[[[2-[2-(carboxymethoxy)ethoxy]acetyl]amino]methyl]-4,5-dihydroxy-N-[2-(trifluoromethyl)pyrimidin-4-yl]oxane-3-carbonitrilium

(4R,5R,6R)-6-[[[2-[2-(carboxymethoxy)ethoxy]acetyl]amino]methyl]-4,5-dihydroxy-N-[2-(trifluoromethyl)pyrimidin-4-yl]oxane-3-carbonitrilium (PubChem CID 171558079) has the molecular formula C18H22F3N4O8+ and a molecular weight of 479.39 g/mol. Its IUPAC name is (4R,5R,6R)-6-[[[2-[2-(carboxymethoxy)ethoxy]acetyl]amino]methyl]-4,5-dihydroxy-N-[2-(trifluoromethyl)pyrimidin-4-yl]oxane-3-carbonitrilium.

Molecular Properties

Compound Name(4R,5R,6R)-6-[[[2-[2-(carboxymethoxy)ethoxy]acetyl]amino]methyl]-4,5-dihydroxy-N-[2-(trifluoromethyl)pyrimidin-4-yl]oxane-3-carbonitrilium
PubChem CID171558079
Molecular FormulaC18H22F3N4O8+
Molecular Weight479.39 g/mol
Exact Mass479.14
IUPAC Name(4R,5R,6R)-6-[[[2-[2-(carboxymethoxy)ethoxy]acetyl]amino]methyl]-4,5-dihydroxy-N-[2-(trifluoromethyl)pyrimidin-4-yl]oxane-3-carbonitrilium
SMILESO=C(O)COCCOCC(=O)NC[C@H]1OCC(C#[N+]c2ccnc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H21F3N4O8/c19-18(20,21)17-22-2-1-12(25-17)23-5-10-7-33-11(16(30)15(10)29)6-24-13(26)8-31-3-4-32-9-14(27)28/h1-2,10-11,15-16,29-30H,3-4,6-9H2,(H-,24,26,27,28)/p+1/t10?,11-,15-,16+/m1/s1
InChIKeyCGFOQAMNRJTQQL-WLIFUFSASA-O
XLogP-0.57
TPSA164.69 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.39
LogP ≤ 5-0.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4R,5R,6R)-6-[[[2-[2-(carboxymethoxy)ethoxy]acetyl]amino]methyl]-4,5-dihydroxy-N-[2-(trifluoromethyl)pyrimidin-4-yl]oxane-3-carbonitrilium with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,5R,6R)-6-[[[2-[2-(carboxymethoxy)ethoxy]acetyl]amino]methyl]-4,5-dihydroxy-N-[2-(trifluoromethyl)pyrimidin-4-yl]oxane-3-carbonitrilium?
The IUPAC name of (4R,5R,6R)-6-[[[2-[2-(carboxymethoxy)ethoxy]acetyl]amino]methyl]-4,5-dihydroxy-N-[2-(trifluoromethyl)pyrimidin-4-yl]oxane-3-carbonitrilium (CID 171558079) is (4R,5R,6R)-6-[[[2-[2-(carboxymethoxy)ethoxy]acetyl]amino]methyl]-4,5-dihydroxy-N-[2-(trifluoromethyl)pyrimidin-4-yl]oxane-3-carbonitrilium.
What is the SMILES notation for (4R,5R,6R)-6-[[[2-[2-(carboxymethoxy)ethoxy]acetyl]amino]methyl]-4,5-dihydroxy-N-[2-(trifluoromethyl)pyrimidin-4-yl]oxane-3-carbonitrilium?
The canonical SMILES for (4R,5R,6R)-6-[[[2-[2-(carboxymethoxy)ethoxy]acetyl]amino]methyl]-4,5-dihydroxy-N-[2-(trifluoromethyl)pyrimidin-4-yl]oxane-3-carbonitrilium is O=C(O)COCCOCC(=O)NC[C@H]1OCC(C#[N+]c2ccnc(C(F)(F)F)n2)[C@@H](O)[C@H]1O.
What is the InChIKey of (4R,5R,6R)-6-[[[2-[2-(carboxymethoxy)ethoxy]acetyl]amino]methyl]-4,5-dihydroxy-N-[2-(trifluoromethyl)pyrimidin-4-yl]oxane-3-carbonitrilium?
The InChIKey is CGFOQAMNRJTQQL-WLIFUFSASA-O. The full InChI is InChI=1S/C18H21F3N4O8/c19-18(20,21)17-22-2-1-12(25-17)23-5-10-7-33-11(16(30)15(10)29)6-24-13(26)8-31-3-4-32-9-14(27)28/h1-2,10-11,15-16,29-30H,3-4,6-9H2,(H-,24,26,27,28)/p+1/t10?,11-,15-,16+/m1/s1.
What are the key properties of (4R,5R,6R)-6-[[[2-[2-(carboxymethoxy)ethoxy]acetyl]amino]methyl]-4,5-dihydroxy-N-[2-(trifluoromethyl)pyrimidin-4-yl]oxane-3-carbonitrilium?
(4R,5R,6R)-6-[[[2-[2-(carboxymethoxy)ethoxy]acetyl]amino]methyl]-4,5-dihydroxy-N-[2-(trifluoromethyl)pyrimidin-4-yl]oxane-3-carbonitrilium has a molecular weight of 479.39 g/mol, XLogP of -0.57, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R,6R)-6-[[[2-[2-(carboxymethoxy)ethoxy]acetyl]amino]methyl]-4,5-dihydroxy-N-[2-(trifluoromethyl)pyrimidin-4-yl]oxane-3-carbonitrilium is sourced from PubChem (CID 171558079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).