(2S,3R,4R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-methyloxolane-3,4-diol;methane;phosphoric acid

C12H27N4O15P3 — CID 175366891

IUPAC(2S,3R,4R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-methyloxolane-3,4-diol;methane;phosphoric acid
SMILESC.C[C@@]1(O)[C@H](O)CO[C@H]1c1ccc2c(N)ncnn12.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O
InChIInChI=1S/C11H14N4O3.CH4.3H3O4P/c1-11(17)8(16)4-18-9(11)6-2-3-7-10(12)13-5-14-15(6)7;;3*1-5(2,3)4/h2-3,5,8-9,16-17H,4H2,1H3,(H2,12,13,14);1H4;3*(H3,1,2,3,4)/t8-,9+,11-;;;;/m1..../s1
InChIKeyBAUDBTQNTUXAJK-ZTHAZEFXSA-N
MW560.28 g/mol
LogP-2.65
Rot. Bonds1

About (2S,3R,4R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-methyloxolane-3,4-diol;methane;phosphoric acid

(2S,3R,4R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-methyloxolane-3,4-diol;methane;phosphoric acid (PubChem CID 175366891) has the molecular formula C12H27N4O15P3 and a molecular weight of 560.28 g/mol. Its IUPAC name is (2S,3R,4R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-methyloxolane-3,4-diol;methane;phosphoric acid.

Molecular Properties

Compound Name(2S,3R,4R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-methyloxolane-3,4-diol;methane;phosphoric acid
PubChem CID175366891
Molecular FormulaC12H27N4O15P3
Molecular Weight560.28 g/mol
Exact Mass560.07
IUPAC Name(2S,3R,4R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-methyloxolane-3,4-diol;methane;phosphoric acid
SMILESC.C[C@@]1(O)[C@H](O)CO[C@H]1c1ccc2c(N)ncnn12.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O
InChIInChI=1S/C11H14N4O3.CH4.3H3O4P/c1-11(17)8(16)4-18-9(11)6-2-3-7-10(12)13-5-14-15(6)7;;3*1-5(2,3)4/h2-3,5,8-9,16-17H,4H2,1H3,(H2,12,13,14);1H4;3*(H3,1,2,3,4)/t8-,9+,11-;;;;/m1..../s1
InChIKeyBAUDBTQNTUXAJK-ZTHAZEFXSA-N
XLogP-2.65
TPSA339.18 Ų
H-Bond Donors12
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.28
LogP ≤ 5-2.65
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(2S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 154009986
(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-1-methyl-2-oxabicyclo[3.1.0]hexane-5,6-diol
CID 134177353
(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-azido-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 70914673
(2S,3R,4S,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-4,5-dimethyloxolan-3-ol
CID 138598883
[(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 142797271
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 142386433
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methanol
CID 123972346
[(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] nonadecyl hydrogen phosphate
CID 174043568
[3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] cyclopentanecarboxylate
CID 170202927
[3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] 2,2-dimethylpropanoate
CID 170202783
[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
CID 160641896
[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methyl tert-butyl carbonate;azane;ethane
CID 169174977

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-methyloxolane-3,4-diol;methane;phosphoric acid?
The IUPAC name of (2S,3R,4R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-methyloxolane-3,4-diol;methane;phosphoric acid (CID 175366891) is (2S,3R,4R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-methyloxolane-3,4-diol;methane;phosphoric acid.
What is the SMILES notation for (2S,3R,4R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-methyloxolane-3,4-diol;methane;phosphoric acid?
The canonical SMILES for (2S,3R,4R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-methyloxolane-3,4-diol;methane;phosphoric acid is C.C[C@@]1(O)[C@H](O)CO[C@H]1c1ccc2c(N)ncnn12.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O.
What is the InChIKey of (2S,3R,4R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-methyloxolane-3,4-diol;methane;phosphoric acid?
The InChIKey is BAUDBTQNTUXAJK-ZTHAZEFXSA-N. The full InChI is InChI=1S/C11H14N4O3.CH4.3H3O4P/c1-11(17)8(16)4-18-9(11)6-2-3-7-10(12)13-5-14-15(6)7;;3*1-5(2,3)4/h2-3,5,8-9,16-17H,4H2,1H3,(H2,12,13,14);1H4;3*(H3,1,2,3,4)/t8-,9+,11-;;;;/m1..../s1.
What are the key properties of (2S,3R,4R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-methyloxolane-3,4-diol;methane;phosphoric acid?
(2S,3R,4R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-methyloxolane-3,4-diol;methane;phosphoric acid has a molecular weight of 560.28 g/mol, XLogP of -2.65, 1 rotatable bonds, 12 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-methyloxolane-3,4-diol;methane;phosphoric acid is sourced from PubChem (CID 175366891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).