cyclohexyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate

C29H40N5O8P — CID 170219725

About cyclohexyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate

cyclohexyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate (PubChem CID 170219725) has the molecular formula C29H40N5O8P and a molecular weight of 617.64 g/mol. Its IUPAC name is cyclohexyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate.

Molecular Properties

• Compound Name: cyclohexyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate
• PubChem CID: 170219725
• Molecular Formula: C29H40N5O8P
• Molecular Weight: 617.64 g/mol
• Exact Mass: 617.26
• IUPAC Name: cyclohexyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate
• SMILES: CC(C)[C@H](NP(=O)(OC[C@@]1(C)O[C@@H](c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)Oc1ccccc1)C(=O)OC1CCCCC1
• InChI: InChI=1S/C29H40N5O8P/c1-18(2)23(28(37)40-19-10-6-4-7-11-19)33-43(38,42-20-12-8-5-9-13-20)39-16-29(3)26(36)24(35)25(41-29)21-14-15-22-27(30)31-17-32-34(21)22/h5,8-9,12-15,17-19,23-26,35-36H,4,6-7,10-11,16H2,1-3H3,(H,33,38)(H2,30,31,32)/t23-,24-,25-,26-,29+,43?/m0/s1
• InChIKey: WULKNMZUFRXYOU-XKFCKYLOSA-N
• XLogP: 3.56
• TPSA: 179.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.64
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cyclohexyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate?

The IUPAC name of cyclohexyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate (CID 170219725) is cyclohexyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate.

What is the SMILES notation for cyclohexyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate?

The canonical SMILES for cyclohexyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate is CC(C)[C@H](NP(=O)(OC[C@@]1(C)O[C@@H](c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)Oc1ccccc1)C(=O)OC1CCCCC1.

What is the InChIKey of cyclohexyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate?

The InChIKey is WULKNMZUFRXYOU-XKFCKYLOSA-N. The full InChI is InChI=1S/C29H40N5O8P/c1-18(2)23(28(37)40-19-10-6-4-7-11-19)33-43(38,42-20-12-8-5-9-13-20)39-16-29(3)26(36)24(35)25(41-29)21-14-15-22-27(30)31-17-32-34(21)22/h5,8-9,12-15,17-19,23-26,35-36H,4,6-7,10-11,16H2,1-3H3,(H,33,38)(H2,30,31,32)/t23-,24-,25-,26-,29+,43?/m0/s1.

What are the key properties of cyclohexyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate?

cyclohexyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate has a molecular weight of 617.64 g/mol, XLogP of 3.56, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate is sourced from PubChem (CID 170219725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).