(4,4-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 156835680

About (4,4-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

(4,4-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 156835680) has the molecular formula C29H37N6O8P and a molecular weight of 628.62 g/mol. Its IUPAC name is (4,4-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: (4,4-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: 156835680
• Molecular Formula: C29H37N6O8P
• Molecular Weight: 628.62 g/mol
• Exact Mass: 628.24
• IUPAC Name: (4,4-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)OC1CCC(C)(C)CC1
• InChI: InChI=1S/C29H37N6O8P/c1-18(27(38)41-19-11-13-28(2,3)14-12-19)34-44(39,43-20-7-5-4-6-8-20)40-16-29(15-30)25(37)23(36)24(42-29)21-9-10-22-26(31)32-17-33-35(21)22/h4-10,17-19,23-25,36-37H,11-14,16H2,1-3H3,(H,34,39)(H2,31,32,33)/t18-,23-,24-,25-,29+,44?/m0/s1
• InChIKey: ZHADMPZZXIBWKE-RASKYIJUSA-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 (4,4-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 (4,4-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 156835680) is (4,4-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 (4,4-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 (4,4-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)OC1CCC(C)(C)CC1.

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

What are the key properties of (4,4-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?

(4,4-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 (4,4-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 156835680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).