(2S,3R,4R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-methyl-5-[[(2R,4S)-2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolane-3,4-diol

C19H23N6O7P — CID 58013245

IUPAC(2S,3R,4R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-methyl-5-[[(2R,4S)-2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolane-3,4-diol
SMILESC[C@@]1(O)[C@H](O)[C@@H](CO[P@@]2(=O)OCC[C@@H](c3ccncc3)O2)O[C@H]1c1cnc2c(N)ncnn12
InChIInChI=1S/C19H23N6O7P/c1-19(27)15(26)14(31-16(19)12-8-22-18-17(20)23-10-24-25(12)18)9-30-33(28)29-7-4-13(32-33)11-2-5-21-6-3-11/h2-3,5-6,8,10,13-16,26-27H,4,7,9H2,1H3,(H2,20,23,24)/t13-,14+,15+,16-,19+,33+/m0/s1
InChIKeyZUESILCETDSLCE-BPUZEEGNSA-N
MW478.40 g/mol
LogP0.96
Rot. Bonds5

About (2S,3R,4R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-methyl-5-[[(2R,4S)-2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolane-3,4-diol

(2S,3R,4R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-methyl-5-[[(2R,4S)-2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolane-3,4-diol (PubChem CID 58013245) has the molecular formula C19H23N6O7P and a molecular weight of 478.40 g/mol. Its IUPAC name is (2S,3R,4R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-methyl-5-[[(2R,4S)-2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2S,3R,4R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-methyl-5-[[(2R,4S)-2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolane-3,4-diol
PubChem CID58013245
Molecular FormulaC19H23N6O7P
Molecular Weight478.40 g/mol
Exact Mass478.14
IUPAC Name(2S,3R,4R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-methyl-5-[[(2R,4S)-2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolane-3,4-diol
SMILESC[C@@]1(O)[C@H](O)[C@@H](CO[P@@]2(=O)OCC[C@@H](c3ccncc3)O2)O[C@H]1c1cnc2c(N)ncnn12
InChIInChI=1S/C19H23N6O7P/c1-19(27)15(26)14(31-16(19)12-8-22-18-17(20)23-10-24-25(12)18)9-30-33(28)29-7-4-13(32-33)11-2-5-21-6-3-11/h2-3,5-6,8,10,13-16,26-27H,4,7,9H2,1H3,(H2,20,23,24)/t13-,14+,15+,16-,19+,33+/m0/s1
InChIKeyZUESILCETDSLCE-BPUZEEGNSA-N
XLogP0.96
TPSA176.44 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.40
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (2S,3R,4R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-methyl-5-[[(2R,4S)-2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolane-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-methyl-5-[[(2R,4S)-2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolane-3,4-diol?
The IUPAC name of (2S,3R,4R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-methyl-5-[[(2R,4S)-2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolane-3,4-diol (CID 58013245) is (2S,3R,4R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-methyl-5-[[(2R,4S)-2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolane-3,4-diol.
What is the SMILES notation for (2S,3R,4R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-methyl-5-[[(2R,4S)-2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolane-3,4-diol?
The canonical SMILES for (2S,3R,4R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-methyl-5-[[(2R,4S)-2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolane-3,4-diol is C[C@@]1(O)[C@H](O)[C@@H](CO[P@@]2(=O)OCC[C@@H](c3ccncc3)O2)O[C@H]1c1cnc2c(N)ncnn12.
What is the InChIKey of (2S,3R,4R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-methyl-5-[[(2R,4S)-2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolane-3,4-diol?
The InChIKey is ZUESILCETDSLCE-BPUZEEGNSA-N. The full InChI is InChI=1S/C19H23N6O7P/c1-19(27)15(26)14(31-16(19)12-8-22-18-17(20)23-10-24-25(12)18)9-30-33(28)29-7-4-13(32-33)11-2-5-21-6-3-11/h2-3,5-6,8,10,13-16,26-27H,4,7,9H2,1H3,(H2,20,23,24)/t13-,14+,15+,16-,19+,33+/m0/s1.
What are the key properties of (2S,3R,4R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-methyl-5-[[(2R,4S)-2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolane-3,4-diol?
(2S,3R,4R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-methyl-5-[[(2R,4S)-2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolane-3,4-diol has a molecular weight of 478.40 g/mol, XLogP of 0.96, 5 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-methyl-5-[[(2R,4S)-2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolane-3,4-diol is sourced from PubChem (CID 58013245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).