[(1R,3R,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-oxo-sulfanylphosphanium

C12H11N5O5PS+ — CID 167057289

IUPAC[(1R,3R,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-oxo-sulfanylphosphanium
SMILESN#C[C@@]1(c2ccc3c(N)ncnn23)O[C@@H]2C(O[P+](=O)S)[C@]2(O)[C@H]1O
InChIInChI=1S/C12H10N5O5PS/c13-3-11(6-2-1-5-9(14)15-4-16-17(5)6)10(18)12(19)7(21-11)8(12)22-23(20)24/h1-2,4,7-8,10,18-19H,(H2-,14,15,16,20,24)/p+1/t7-,8?,10+,11+,12+/m1/s1
InChIKeyRWYNZYIQGFVBRB-PFDXQSEBSA-O
MW368.29 g/mol
LogP-0.49
Rot. Bonds3

About [(1R,3R,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-oxo-sulfanylphosphanium

[(1R,3R,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-oxo-sulfanylphosphanium (PubChem CID 167057289) has the molecular formula C12H11N5O5PS+ and a molecular weight of 368.29 g/mol. Its IUPAC name is [(1R,3R,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-oxo-sulfanylphosphanium.

Molecular Properties

Compound Name[(1R,3R,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-oxo-sulfanylphosphanium
PubChem CID167057289
Molecular FormulaC12H11N5O5PS+
Molecular Weight368.29 g/mol
Exact Mass368.02
IUPAC Name[(1R,3R,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-oxo-sulfanylphosphanium
SMILESN#C[C@@]1(c2ccc3c(N)ncnn23)O[C@@H]2C(O[P+](=O)S)[C@]2(O)[C@H]1O
InChIInChI=1S/C12H10N5O5PS/c13-3-11(6-2-1-5-9(14)15-4-16-17(5)6)10(18)12(19)7(21-11)8(12)22-23(20)24/h1-2,4,7-8,10,18-19H,(H2-,14,15,16,20,24)/p+1/t7-,8?,10+,11+,12+/m1/s1
InChIKeyRWYNZYIQGFVBRB-PFDXQSEBSA-O
XLogP-0.49
TPSA155.99 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.29
LogP ≤ 5-0.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [(1R,3R,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-oxo-sulfanylphosphanium with MolForge

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Related Compounds

[(1R,3R,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] cyclohexanecarboxylate
CID 167006325
2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxyoxolane-2-carbonitrile
CID 177254509
(2R,3S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile
CID 171760244
(2R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile
CID 139035242
[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl formate
CID 167006293
[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl pyrimidin-2-yl carbonate
CID 169042954
[(2R,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-methylphosphinic acid
CID 174116898
[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]-dideuteriomethyl] 2-methylpropanoate
CID 168841365
[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 2-fluoroprop-2-enoate
CID 171753867
[(1R,3R,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [(2S)-3-octadecoxy-2-phenylmethoxypropyl] hydrogen phosphate
CID 167002083
[(1R,3R,4R,5S)-3-cyano-3-[4-(hexanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] 2-methylpropanoate
CID 170288103
[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl ethenyl carbonate
CID 170229753

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-oxo-sulfanylphosphanium?
The IUPAC name of [(1R,3R,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-oxo-sulfanylphosphanium (CID 167057289) is [(1R,3R,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-oxo-sulfanylphosphanium.
What is the SMILES notation for [(1R,3R,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-oxo-sulfanylphosphanium?
The canonical SMILES for [(1R,3R,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-oxo-sulfanylphosphanium is N#C[C@@]1(c2ccc3c(N)ncnn23)O[C@@H]2C(O[P+](=O)S)[C@]2(O)[C@H]1O.
What is the InChIKey of [(1R,3R,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-oxo-sulfanylphosphanium?
The InChIKey is RWYNZYIQGFVBRB-PFDXQSEBSA-O. The full InChI is InChI=1S/C12H10N5O5PS/c13-3-11(6-2-1-5-9(14)15-4-16-17(5)6)10(18)12(19)7(21-11)8(12)22-23(20)24/h1-2,4,7-8,10,18-19H,(H2-,14,15,16,20,24)/p+1/t7-,8?,10+,11+,12+/m1/s1.
What are the key properties of [(1R,3R,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-oxo-sulfanylphosphanium?
[(1R,3R,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-oxo-sulfanylphosphanium has a molecular weight of 368.29 g/mol, XLogP of -0.49, 3 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-oxo-sulfanylphosphanium is sourced from PubChem (CID 167057289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).