(3,3-dimethylcyclohexyl) (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C29H37N6O8P — CID 156835222

About (3,3-dimethylcyclohexyl) (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

(3,3-dimethylcyclohexyl) (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 156835222) has the molecular formula C29H37N6O8P and a molecular weight of 628.62 g/mol. Its IUPAC name is (3,3-dimethylcyclohexyl) (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: (3,3-dimethylcyclohexyl) (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 156835222
• Molecular Formula: C29H37N6O8P
• Molecular Weight: 628.62 g/mol
• Exact Mass: 628.24
• IUPAC Name: (3,3-dimethylcyclohexyl) (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: C[C@H](NP(=O)(OC[C@@]1(C#N)O[C@@H](c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)Oc1ccccc1)C(=O)OC1CCCC(C)(C)C1
• InChI: InChI=1S/C29H37N6O8P/c1-18(27(38)41-20-10-7-13-28(2,3)14-20)34-44(39,43-19-8-5-4-6-9-19)40-16-29(15-30)25(37)23(36)24(42-29)21-11-12-22-26(31)32-17-33-35(21)22/h4-6,8-9,11-12,17-18,20,23-25,36-37H,7,10,13-14,16H2,1-3H3,(H,34,39)(H2,31,32,33)/t18-,20?,23-,24-,25-,29+,44?/m0/s1
• InChIKey: PTSUJQHOSCKKIE-VVUWUIEKSA-N
• XLogP: 3.06
• TPSA: 203.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.62
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3,3-dimethylcyclohexyl) (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of (3,3-dimethylcyclohexyl) (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 156835222) is (3,3-dimethylcyclohexyl) (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for (3,3-dimethylcyclohexyl) (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for (3,3-dimethylcyclohexyl) (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is C[C@H](NP(=O)(OC[C@@]1(C#N)O[C@@H](c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)Oc1ccccc1)C(=O)OC1CCCC(C)(C)C1.

What is the InChIKey of (3,3-dimethylcyclohexyl) (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is PTSUJQHOSCKKIE-VVUWUIEKSA-N. The full InChI is InChI=1S/C29H37N6O8P/c1-18(27(38)41-20-10-7-13-28(2,3)14-20)34-44(39,43-19-8-5-4-6-9-19)40-16-29(15-30)25(37)23(36)24(42-29)21-11-12-22-26(31)32-17-33-35(21)22/h4-6,8-9,11-12,17-18,20,23-25,36-37H,7,10,13-14,16H2,1-3H3,(H,34,39)(H2,31,32,33)/t18-,20?,23-,24-,25-,29+,44?/m0/s1.

What are the key properties of (3,3-dimethylcyclohexyl) (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

(3,3-dimethylcyclohexyl) (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 628.62 g/mol, XLogP of 3.06, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3,3-dimethylcyclohexyl) (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 156835222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).