[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium

C18H20N4O4P+ — CID 123993282

IUPAC[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium
SMILESCC1(CO[P+](=O)Oc2ccccc2)CCC(c2ccc3c(N)ncnn23)O1
InChIInChI=1S/C18H20N4O4P/c1-18(11-24-27(23)26-13-5-3-2-4-6-13)10-9-16(25-18)14-7-8-15-17(19)20-12-21-22(14)15/h2-8,12,16H,9-11H2,1H3,(H2,19,20,21)/q+1
InChIKeyYBVUZAFNXZUIQA-UHFFFAOYSA-N
MW387.36 g/mol
LogP3.67
Rot. Bonds6

About [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium

[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium (PubChem CID 123993282) has the molecular formula C18H20N4O4P+ and a molecular weight of 387.36 g/mol. Its IUPAC name is [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium.

Molecular Properties

Compound Name[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium
PubChem CID123993282
Molecular FormulaC18H20N4O4P+
Molecular Weight387.36 g/mol
Exact Mass387.12
IUPAC Name[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium
SMILESCC1(CO[P+](=O)Oc2ccccc2)CCC(c2ccc3c(N)ncnn23)O1
InChIInChI=1S/C18H20N4O4P/c1-18(11-24-27(23)26-13-5-3-2-4-6-13)10-9-16(25-18)14-7-8-15-17(19)20-12-21-22(14)15/h2-8,12,16H,9-11H2,1H3,(H2,19,20,21)/q+1
InChIKeyYBVUZAFNXZUIQA-UHFFFAOYSA-N
XLogP3.67
TPSA100.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.36
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methanol
CID 123972346
[(2S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methyl 2-methylpropanoate;bis(2-methylpropanoic acid)
CID 169174473
[(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methyl oxan-4-yl carbonate
CID 170204341
[(2R,3S,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methoxy-oxo-phenoxyphosphanium
CID 166753813
methyl (2S)-2-[[(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methoxymethylamino]propanoate
CID 166740422
7-[5-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 167227993
[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl (2S)-2-[[[(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 174117440
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl 2-methylpropanoate
CID 176928997
[(2R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl 3,3-dimethylcyclobutane-1-carboxylate
CID 169174649
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl hydrogen carbonate;oxolane
CID 169175006
[(2R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl 1-methylcyclopropane-1-carboxylate;2-methoxypropan-2-ol
CID 169174467
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl henicosyl hydrogen phosphate
CID 167477529

Frequently Asked Questions

What is the IUPAC name of [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium?
The IUPAC name of [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium (CID 123993282) is [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium.
What is the SMILES notation for [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium?
The canonical SMILES for [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium is CC1(CO[P+](=O)Oc2ccccc2)CCC(c2ccc3c(N)ncnn23)O1.
What is the InChIKey of [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium?
The InChIKey is YBVUZAFNXZUIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O4P/c1-18(11-24-27(23)26-13-5-3-2-4-6-13)10-9-16(25-18)14-7-8-15-17(19)20-12-21-22(14)15/h2-8,12,16H,9-11H2,1H3,(H2,19,20,21)/q+1.
What are the key properties of [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium?
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium has a molecular weight of 387.36 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium is sourced from PubChem (CID 123993282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).