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

C55H74ClN14O20P3 — CID 159231624

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;1-methylimidazole;propan-2-yl (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;propan-2-yl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate;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;1-methylimidazole;propan-2-yl (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;propan-2-yl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate;trimethyl phosphate (PubChem CID 159231624) has the molecular formula C55H74ClN14O20P3 and a molecular weight of 1379.65 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;1-methylimidazole;propan-2-yl (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;propan-2-yl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate;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;1-methylimidazole;propan-2-yl (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;propan-2-yl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate;trimethyl phosphate
• PubChem CID: 159231624
• Molecular Formula: C55H74ClN14O20P3
• Molecular Weight: 1379.65 g/mol
• Exact Mass: 1378.41
• 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;1-methylimidazole;propan-2-yl (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;propan-2-yl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate;trimethyl phosphate
• SMILES: CC(C)OC(=O)[C@H](C)NP(=O)(Cl)Oc1ccccc1.CC(C)OC(=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/C24H29N6O8P.C12H17ClNO4P.C12H13N5O4.C4H6N2.C3H9O4P/c1-14(2)36-23(33)15(3)29-39(34,38-16-7-5-4-6-8-16)35-11-18-20(31)21(32)24(12-25,37-18)19-10-9-17-22(26)27-13-28-30(17)19;1-9(2)17-12(15)10(3)14-19(13,16)18-11-7-5-4-6-8-11;13-4-12(10(20)9(19)7(3-18)21-12)8-2-1-6-11(14)15-5-16-17(6)8;1-6-3-2-5-4-6;1-5-8(4,6-2)7-3/h4-10,13-15,18,20-21,31-32H,11H2,1-3H3,(H,29,34)(H2,26,27,28);4-10H,1-3H3,(H,14,16);1-2,5,7,9-10,18-20H,3H2,(H2,14,15,16);2-4H,1H3;1-3H3/t15-,18+,20+,21+,24-,39?;10-,19?;7-,9-,10-,12+;;/m001../s1
• InChIKey: KSZBVGCJMQXIGM-FNDLBOOQSA-N
• XLogP: 4.22
• TPSA: 480.68 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 32
• Rotatable Bonds: 21
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1379.65
LogP ≤ 5	4.22
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;1-methylimidazole;propan-2-yl (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;propan-2-yl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate;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;1-methylimidazole;propan-2-yl (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;propan-2-yl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate;trimethyl phosphate (CID 159231624) 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;1-methylimidazole;propan-2-yl (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;propan-2-yl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate;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;1-methylimidazole;propan-2-yl (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;propan-2-yl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate;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;1-methylimidazole;propan-2-yl (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;propan-2-yl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate;trimethyl phosphate is CC(C)OC(=O)[C@H](C)NP(=O)(Cl)Oc1ccccc1.CC(C)OC(=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;1-methylimidazole;propan-2-yl (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;propan-2-yl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate;trimethyl phosphate?

The InChIKey is KSZBVGCJMQXIGM-FNDLBOOQSA-N. The full InChI is InChI=1S/C24H29N6O8P.C12H17ClNO4P.C12H13N5O4.C4H6N2.C3H9O4P/c1-14(2)36-23(33)15(3)29-39(34,38-16-7-5-4-6-8-16)35-11-18-20(31)21(32)24(12-25,37-18)19-10-9-17-22(26)27-13-28-30(17)19;1-9(2)17-12(15)10(3)14-19(13,16)18-11-7-5-4-6-8-11;13-4-12(10(20)9(19)7(3-18)21-12)8-2-1-6-11(14)15-5-16-17(6)8;1-6-3-2-5-4-6;1-5-8(4,6-2)7-3/h4-10,13-15,18,20-21,31-32H,11H2,1-3H3,(H,29,34)(H2,26,27,28);4-10H,1-3H3,(H,14,16);1-2,5,7,9-10,18-20H,3H2,(H2,14,15,16);2-4H,1H3;1-3H3/t15-,18+,20+,21+,24-,39?;10-,19?;7-,9-,10-,12+;;/m001../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;1-methylimidazole;propan-2-yl (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;propan-2-yl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate;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;1-methylimidazole;propan-2-yl (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;propan-2-yl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate;trimethyl phosphate has a molecular weight of 1379.65 g/mol, XLogP of 4.22, 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;1-methylimidazole;propan-2-yl (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;propan-2-yl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate;trimethyl phosphate is sourced from PubChem (CID 159231624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).