[(2R,3R,4R,5R)-2-cyano-2-(5-deuterio-4-imino-1H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2-ethylbutanoate

C18H23N5O5 — CID 176521778

IUPAC[(2R,3R,4R,5R)-2-cyano-2-(5-deuterio-4-imino-1H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2-ethylbutanoate
SMILES[H]/N=c1\nc[nH]n2c([C@]3(C#N)O[C@H](CO)[C@@H](O)[C@H]3OC(=O)C(CC)CC)cc([2H])c12
InChIInChI=1S/C18H23N5O5/c1-3-10(4-2)17(26)27-15-14(25)12(7-24)28-18(15,8-19)13-6-5-11-16(20)21-9-22-23(11)13/h5-6,9-10,12,14-15,24-25H,3-4,7H2,1-2H3,(H2,20,21,22)/t12-,14-,15-,18+/m1/s1/i5D
InChIKeyIODMBBFHPZIAOW-ARAHLPPLSA-N
MW390.42 g/mol
LogP-0.04
Rot. Bonds6

About [(2R,3R,4R,5R)-2-cyano-2-(5-deuterio-4-imino-1H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2-ethylbutanoate

[(2R,3R,4R,5R)-2-cyano-2-(5-deuterio-4-imino-1H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2-ethylbutanoate (PubChem CID 176521778) has the molecular formula C18H23N5O5 and a molecular weight of 390.42 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-2-cyano-2-(5-deuterio-4-imino-1H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2-ethylbutanoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-2-cyano-2-(5-deuterio-4-imino-1H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2-ethylbutanoate
PubChem CID176521778
Molecular FormulaC18H23N5O5
Molecular Weight390.42 g/mol
Exact Mass390.18
IUPAC Name[(2R,3R,4R,5R)-2-cyano-2-(5-deuterio-4-imino-1H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2-ethylbutanoate
SMILES[H]/N=c1\nc[nH]n2c([C@]3(C#N)O[C@H](CO)[C@@H](O)[C@H]3OC(=O)C(CC)CC)cc([2H])c12
InChIInChI=1S/C18H23N5O5/c1-3-10(4-2)17(26)27-15-14(25)12(7-24)28-18(15,8-19)13-6-5-11-16(20)21-9-22-23(11)13/h5-6,9-10,12,14-15,24-25H,3-4,7H2,1-2H3,(H2,20,21,22)/t12-,14-,15-,18+/m1/s1/i5D
InChIKeyIODMBBFHPZIAOW-ARAHLPPLSA-N
XLogP-0.04
TPSA156.72 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 5-0.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze [(2R,3R,4R,5R)-2-cyano-2-(5-deuterio-4-imino-1H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2-ethylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-2-cyano-2-(5-deuterio-4-imino-1H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2-ethylbutanoate?
The IUPAC name of [(2R,3R,4R,5R)-2-cyano-2-(5-deuterio-4-imino-1H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2-ethylbutanoate (CID 176521778) is [(2R,3R,4R,5R)-2-cyano-2-(5-deuterio-4-imino-1H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2-ethylbutanoate.
What is the SMILES notation for [(2R,3R,4R,5R)-2-cyano-2-(5-deuterio-4-imino-1H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2-ethylbutanoate?
The canonical SMILES for [(2R,3R,4R,5R)-2-cyano-2-(5-deuterio-4-imino-1H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2-ethylbutanoate is [H]/N=c1\nc[nH]n2c([C@]3(C#N)O[C@H](CO)[C@@H](O)[C@H]3OC(=O)C(CC)CC)cc([2H])c12.
What is the InChIKey of [(2R,3R,4R,5R)-2-cyano-2-(5-deuterio-4-imino-1H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2-ethylbutanoate?
The InChIKey is IODMBBFHPZIAOW-ARAHLPPLSA-N. The full InChI is InChI=1S/C18H23N5O5/c1-3-10(4-2)17(26)27-15-14(25)12(7-24)28-18(15,8-19)13-6-5-11-16(20)21-9-22-23(11)13/h5-6,9-10,12,14-15,24-25H,3-4,7H2,1-2H3,(H2,20,21,22)/t12-,14-,15-,18+/m1/s1/i5D.
What are the key properties of [(2R,3R,4R,5R)-2-cyano-2-(5-deuterio-4-imino-1H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2-ethylbutanoate?
[(2R,3R,4R,5R)-2-cyano-2-(5-deuterio-4-imino-1H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2-ethylbutanoate has a molecular weight of 390.42 g/mol, XLogP of -0.04, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-2-cyano-2-(5-deuterio-4-imino-1H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2-ethylbutanoate is sourced from PubChem (CID 176521778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).