[(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

C13H16N5O6P — CID 174116898

IUPAC[(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
SMILESCP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@@H](O)C1O
InChIInChI=1S/C13H16N5O6P/c1-25(21,22)23-4-8-10(19)11(20)13(5-14,24-8)9-3-2-7-12(15)16-6-17-18(7)9/h2-3,6,8,10-11,19-20H,4H2,1H3,(H,21,22)(H2,15,16,17)/t8-,10?,11+,13+/m1/s1
InChIKeyIQSNDXRPHLQNIC-STVJRHAMSA-N
MW369.27 g/mol
LogP-1.02
Rot. Bonds4

About [(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

[(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 (PubChem CID 174116898) has the molecular formula C13H16N5O6P and a molecular weight of 369.27 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID174116898
Molecular FormulaC13H16N5O6P
Molecular Weight369.27 g/mol
Exact Mass369.08
IUPAC Name[(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
SMILESCP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@@H](O)C1O
InChIInChI=1S/C13H16N5O6P/c1-25(21,22)23-4-8-10(19)11(20)13(5-14,24-8)9-3-2-7-12(15)16-6-17-18(7)9/h2-3,6,8,10-11,19-20H,4H2,1H3,(H,21,22)(H2,15,16,17)/t8-,10?,11+,13+/m1/s1
InChIKeyIQSNDXRPHLQNIC-STVJRHAMSA-N
XLogP-1.02
TPSA176.22 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.27
LogP ≤ 5-1.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(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-phosphonooxyacetate
CID 169174107
(2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]propanoic acid
CID 121313150
[(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 2-fluoroprop-2-enoate
CID 171753867
amino-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methylamino]phosphinic acid
CID 155339349
(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
[(3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 3-heptadecylsulfanylpropyl hydrogen phosphate
CID 167057374
[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 3-dodecylsulfanylpropyl hydrogen phosphate
CID 163260164
[(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
[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl (2R)-2,3,3-trimethylbutanoate
CID 170054971
[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl pent-1-en-2-yl carbonate
CID 169174281

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@@H](O)C1O.
What is the InChIKey of [(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?
The InChIKey is IQSNDXRPHLQNIC-STVJRHAMSA-N. The full InChI is InChI=1S/C13H16N5O6P/c1-25(21,22)23-4-8-10(19)11(20)13(5-14,24-8)9-3-2-7-12(15)16-6-17-18(7)9/h2-3,6,8,10-11,19-20H,4H2,1H3,(H,21,22)(H2,15,16,17)/t8-,10?,11+,13+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 369.27 g/mol, XLogP of -1.02, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 174116898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).