[(2R,3S,4R,5S)-3,4-dihydroxy-5-[3-[[hydroxy(phenylmethoxy)phosphoryl]oxymethyl]-4-iminopyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-methyloxolan-2-yl]methyl 2-methylpropanoate

C24H31N4O9P — CID 170194541

IUPAC[(2R,3S,4R,5S)-3,4-dihydroxy-5-[3-[[hydroxy(phenylmethoxy)phosphoryl]oxymethyl]-4-iminopyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-methyloxolan-2-yl]methyl 2-methylpropanoate
SMILES[H]/N=c1/c2ccc([C@]3(C)O[C@H](COC(=O)C(C)C)[C@@H](O)[C@H]3O)n2ncn1COP(=O)(O)OCc1ccccc1
InChIInChI=1S/C24H31N4O9P/c1-15(2)23(31)34-12-18-20(29)21(30)24(3,37-18)19-10-9-17-22(25)27(13-26-28(17)19)14-36-38(32,33)35-11-16-7-5-4-6-8-16/h4-10,13,15,18,20-21,25,29-30H,11-12,14H2,1-3H3,(H,32,33)/b25-22-/t18-,20-,21-,24+/m1/s1
InChIKeyMMKJKBHPWIBSSC-GFFJPGHBSA-N
MW550.51 g/mol
LogP1.44
Rot. Bonds10

About [(2R,3S,4R,5S)-3,4-dihydroxy-5-[3-[[hydroxy(phenylmethoxy)phosphoryl]oxymethyl]-4-iminopyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-methyloxolan-2-yl]methyl 2-methylpropanoate

[(2R,3S,4R,5S)-3,4-dihydroxy-5-[3-[[hydroxy(phenylmethoxy)phosphoryl]oxymethyl]-4-iminopyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-methyloxolan-2-yl]methyl 2-methylpropanoate (PubChem CID 170194541) has the molecular formula C24H31N4O9P and a molecular weight of 550.51 g/mol. Its IUPAC name is [(2R,3S,4R,5S)-3,4-dihydroxy-5-[3-[[hydroxy(phenylmethoxy)phosphoryl]oxymethyl]-4-iminopyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-methyloxolan-2-yl]methyl 2-methylpropanoate.

Molecular Properties

Compound Name[(2R,3S,4R,5S)-3,4-dihydroxy-5-[3-[[hydroxy(phenylmethoxy)phosphoryl]oxymethyl]-4-iminopyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-methyloxolan-2-yl]methyl 2-methylpropanoate
PubChem CID170194541
Molecular FormulaC24H31N4O9P
Molecular Weight550.51 g/mol
Exact Mass550.18
IUPAC Name[(2R,3S,4R,5S)-3,4-dihydroxy-5-[3-[[hydroxy(phenylmethoxy)phosphoryl]oxymethyl]-4-iminopyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-methyloxolan-2-yl]methyl 2-methylpropanoate
SMILES[H]/N=c1/c2ccc([C@]3(C)O[C@H](COC(=O)C(C)C)[C@@H](O)[C@H]3O)n2ncn1COP(=O)(O)OCc1ccccc1
InChIInChI=1S/C24H31N4O9P/c1-15(2)23(31)34-12-18-20(29)21(30)24(3,37-18)19-10-9-17-22(25)27(13-26-28(17)19)14-36-38(32,33)35-11-16-7-5-4-6-8-16/h4-10,13,15,18,20-21,25,29-30H,11-12,14H2,1-3H3,(H,32,33)/b25-22-/t18-,20-,21-,24+/m1/s1
InChIKeyMMKJKBHPWIBSSC-GFFJPGHBSA-N
XLogP1.44
TPSA177.83 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.51
LogP ≤ 51.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,5S)-3,4-dihydroxy-5-[3-[[hydroxy(phenylmethoxy)phosphoryl]oxymethyl]-4-iminopyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-methyloxolan-2-yl]methyl 2-methylpropanoate with MolForge

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Related Compounds

[(2R,3S,4R,5S)-3,4-dihydroxy-5-[3-[[hydroxy(phenylmethoxy)phosphoryl]oxymethyl]-4-iminopyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium
CID 166913762
2,2-dimethylpropyl [(2S,5R)-5-[3-[[hydroxy(phenylmethoxy)phosphoryl]oxymethyl]-4-iminopyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl carbonate
CID 170197538
[(2R,3S,4R,5S)-3,4-dihydroxy-5-[3-[[hydroxy(phosphanyloxy)phosphoryl]oxymethyl]-4-iminopyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl hydrogen carbonate
CID 170229860
[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl (2S)-2-phenylpropanoate
CID 168915206
[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl (3-octadecoxy-2-phenylmethoxypropyl) hydrogen phosphate
CID 170089975
methyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 134443521
[7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-isocyanooxolan-2-yl]-4-iminopyrrolo[2,1-f][1,2,4]triazin-3-yl]methyl dihydrogen phosphate
CID 171726631
[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxy-5-methyl-2-(2-methylpropanoyloxymethyl)oxolan-3-yl]oxymethyl 2,2-dimethylpropanoate
CID 170055990
propan-2-yl 2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate
CID 126692942
[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl [(2R)-2-[benzyl(methyl)amino]-3-octadecoxypropyl] hydrogen phosphate
CID 167057358
cyclopentyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 126693017
[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl [(2R)-2-benzamido-3-octadecoxypropyl] hydrogen phosphate
CID 163260062

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S)-3,4-dihydroxy-5-[3-[[hydroxy(phenylmethoxy)phosphoryl]oxymethyl]-4-iminopyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-methyloxolan-2-yl]methyl 2-methylpropanoate?
The IUPAC name of [(2R,3S,4R,5S)-3,4-dihydroxy-5-[3-[[hydroxy(phenylmethoxy)phosphoryl]oxymethyl]-4-iminopyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-methyloxolan-2-yl]methyl 2-methylpropanoate (CID 170194541) is [(2R,3S,4R,5S)-3,4-dihydroxy-5-[3-[[hydroxy(phenylmethoxy)phosphoryl]oxymethyl]-4-iminopyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-methyloxolan-2-yl]methyl 2-methylpropanoate.
What is the SMILES notation for [(2R,3S,4R,5S)-3,4-dihydroxy-5-[3-[[hydroxy(phenylmethoxy)phosphoryl]oxymethyl]-4-iminopyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-methyloxolan-2-yl]methyl 2-methylpropanoate?
The canonical SMILES for [(2R,3S,4R,5S)-3,4-dihydroxy-5-[3-[[hydroxy(phenylmethoxy)phosphoryl]oxymethyl]-4-iminopyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-methyloxolan-2-yl]methyl 2-methylpropanoate is [H]/N=c1/c2ccc([C@]3(C)O[C@H](COC(=O)C(C)C)[C@@H](O)[C@H]3O)n2ncn1COP(=O)(O)OCc1ccccc1.
What is the InChIKey of [(2R,3S,4R,5S)-3,4-dihydroxy-5-[3-[[hydroxy(phenylmethoxy)phosphoryl]oxymethyl]-4-iminopyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-methyloxolan-2-yl]methyl 2-methylpropanoate?
The InChIKey is MMKJKBHPWIBSSC-GFFJPGHBSA-N. The full InChI is InChI=1S/C24H31N4O9P/c1-15(2)23(31)34-12-18-20(29)21(30)24(3,37-18)19-10-9-17-22(25)27(13-26-28(17)19)14-36-38(32,33)35-11-16-7-5-4-6-8-16/h4-10,13,15,18,20-21,25,29-30H,11-12,14H2,1-3H3,(H,32,33)/b25-22-/t18-,20-,21-,24+/m1/s1.
What are the key properties of [(2R,3S,4R,5S)-3,4-dihydroxy-5-[3-[[hydroxy(phenylmethoxy)phosphoryl]oxymethyl]-4-iminopyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-methyloxolan-2-yl]methyl 2-methylpropanoate?
[(2R,3S,4R,5S)-3,4-dihydroxy-5-[3-[[hydroxy(phenylmethoxy)phosphoryl]oxymethyl]-4-iminopyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-methyloxolan-2-yl]methyl 2-methylpropanoate has a molecular weight of 550.51 g/mol, XLogP of 1.44, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5S)-3,4-dihydroxy-5-[3-[[hydroxy(phenylmethoxy)phosphoryl]oxymethyl]-4-iminopyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-methyloxolan-2-yl]methyl 2-methylpropanoate is sourced from PubChem (CID 170194541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).