(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile;ethyl (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-phenoxyphosphoryl]amino]propanoate;ethyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate;methane;1-methylimidazole;trimethyl phosphate

C54H74ClN14O20P3 — CID 159534547

About (2R,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile;ethyl (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-phenoxyphosphoryl]amino]propanoate;ethyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate;methane;1-methylimidazole;trimethyl phosphate

(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile;ethyl (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-phenoxyphosphoryl]amino]propanoate;ethyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate;methane;1-methylimidazole;trimethyl phosphate (PubChem CID 159534547) has the molecular formula C54H74ClN14O20P3 and a molecular weight of 1367.64 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile;ethyl (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-phenoxyphosphoryl]amino]propanoate;ethyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate;methane;1-methylimidazole;trimethyl phosphate.

Molecular Properties

• Compound Name: (2R,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile;ethyl (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-phenoxyphosphoryl]amino]propanoate;ethyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate;methane;1-methylimidazole;trimethyl phosphate
• PubChem CID: 159534547
• Molecular Formula: C54H74ClN14O20P3
• Molecular Weight: 1367.64 g/mol
• Exact Mass: 1366.41
• IUPAC Name: (2R,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile;ethyl (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-phenoxyphosphoryl]amino]propanoate;ethyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate;methane;1-methylimidazole;trimethyl phosphate
• SMILES: C.CCOC(=O)[C@H](C)NP(=O)(Cl)Oc1ccccc1.CCOC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)Oc1ccccc1.COP(=O)(OC)OC.Cn1ccnc1.N#C[C@@]1(c2ccc3c(N)ncnn23)O[C@H](CO)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C23H27N6O8P.C12H13N5O4.C11H15ClNO4P.C4H6N2.C3H9O4P.CH4/c1-3-34-22(32)14(2)28-38(33,37-15-7-5-4-6-8-15)35-11-17-19(30)20(31)23(12-24,36-17)18-10-9-16-21(25)26-13-27-29(16)18;13-4-12(10(20)9(19)7(3-18)21-12)8-2-1-6-11(14)15-5-16-17(6)8;1-3-16-11(14)9(2)13-18(12,15)17-10-7-5-4-6-8-10;1-6-3-2-5-4-6;1-5-8(4,6-2)7-3;/h4-10,13-14,17,19-20,30-31H,3,11H2,1-2H3,(H,28,33)(H2,25,26,27);1-2,5,7,9-10,18-20H,3H2,(H2,14,15,16);4-9H,3H2,1-2H3,(H,13,15);2-4H,1H3;1-3H3;1H4/t14-,17+,19+,20+,23-,38?;7-,9-,10-,12+;9-,18?;;;/m010.../s1
• InChIKey: MDKRCWLVCBEXSH-MPQXMHGQSA-N
• XLogP: 4.08
• TPSA: 480.68 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 32
• Rotatable Bonds: 21
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1367.64
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile;ethyl (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-phenoxyphosphoryl]amino]propanoate;ethyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate;methane;1-methylimidazole;trimethyl phosphate?

The IUPAC name of (2R,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile;ethyl (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-phenoxyphosphoryl]amino]propanoate;ethyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate;methane;1-methylimidazole;trimethyl phosphate (CID 159534547) is (2R,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile;ethyl (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-phenoxyphosphoryl]amino]propanoate;ethyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate;methane;1-methylimidazole;trimethyl phosphate.

What is the SMILES notation for (2R,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile;ethyl (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-phenoxyphosphoryl]amino]propanoate;ethyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate;methane;1-methylimidazole;trimethyl phosphate?

The canonical SMILES for (2R,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile;ethyl (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-phenoxyphosphoryl]amino]propanoate;ethyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate;methane;1-methylimidazole;trimethyl phosphate is C.CCOC(=O)[C@H](C)NP(=O)(Cl)Oc1ccccc1.CCOC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)Oc1ccccc1.COP(=O)(OC)OC.Cn1ccnc1.N#C[C@@]1(c2ccc3c(N)ncnn23)O[C@H](CO)[C@@H](O)[C@H]1O.

What is the InChIKey of (2R,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile;ethyl (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-phenoxyphosphoryl]amino]propanoate;ethyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate;methane;1-methylimidazole;trimethyl phosphate?

The InChIKey is MDKRCWLVCBEXSH-MPQXMHGQSA-N. The full InChI is InChI=1S/C23H27N6O8P.C12H13N5O4.C11H15ClNO4P.C4H6N2.C3H9O4P.CH4/c1-3-34-22(32)14(2)28-38(33,37-15-7-5-4-6-8-15)35-11-17-19(30)20(31)23(12-24,36-17)18-10-9-16-21(25)26-13-27-29(16)18;13-4-12(10(20)9(19)7(3-18)21-12)8-2-1-6-11(14)15-5-16-17(6)8;1-3-16-11(14)9(2)13-18(12,15)17-10-7-5-4-6-8-10;1-6-3-2-5-4-6;1-5-8(4,6-2)7-3;/h4-10,13-14,17,19-20,30-31H,3,11H2,1-2H3,(H,28,33)(H2,25,26,27);1-2,5,7,9-10,18-20H,3H2,(H2,14,15,16);4-9H,3H2,1-2H3,(H,13,15);2-4H,1H3;1-3H3;1H4/t14-,17+,19+,20+,23-,38?;7-,9-,10-,12+;9-,18?;;;/m010.../s1.

What are the key properties of (2R,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile;ethyl (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-phenoxyphosphoryl]amino]propanoate;ethyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate;methane;1-methylimidazole;trimethyl phosphate?

(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile;ethyl (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-phenoxyphosphoryl]amino]propanoate;ethyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate;methane;1-methylimidazole;trimethyl phosphate has a molecular weight of 1367.64 g/mol, XLogP of 4.08, 21 rotatable bonds, 9 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile;ethyl (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-phenoxyphosphoryl]amino]propanoate;ethyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate;methane;1-methylimidazole;trimethyl phosphate is sourced from PubChem (CID 159534547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).