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

C25H34N5O8P — CID 126692942

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

propan-2-yl 2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate (PubChem CID 126692942) has the molecular formula C25H34N5O8P and a molecular weight of 563.55 g/mol. Its IUPAC name is propan-2-yl 2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate
• PubChem CID: 126692942
• Molecular Formula: C25H34N5O8P
• Molecular Weight: 563.55 g/mol
• Exact Mass: 563.21
• IUPAC Name: propan-2-yl 2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate
• SMILES: CC(C)OC(=O)C(C)(C)NP(=O)(OC[C@H]1O[C@@](C)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)Oc1ccccc1
• InChI: InChI=1S/C25H34N5O8P/c1-15(2)36-23(33)24(3,4)29-39(34,38-16-9-7-6-8-10-16)35-13-18-20(31)21(32)25(5,37-18)19-12-11-17-22(26)27-14-28-30(17)19/h6-12,14-15,18,20-21,31-32H,13H2,1-5H3,(H,29,34)(H2,26,27,28)/t18-,20-,21-,25+,39?/m1/s1
• InChIKey: ORHYVVOHRJCUFV-QKZDKTKSSA-N
• XLogP: 2.17
• TPSA: 179.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.55
LogP ≤ 5	2.17
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 propan-2-yl 2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate?

The IUPAC name of propan-2-yl 2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate (CID 126692942) is propan-2-yl 2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate.

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

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

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

The InChIKey is ORHYVVOHRJCUFV-QKZDKTKSSA-N. The full InChI is InChI=1S/C25H34N5O8P/c1-15(2)36-23(33)24(3,4)29-39(34,38-16-9-7-6-8-10-16)35-13-18-20(31)21(32)25(5,37-18)19-12-11-17-22(26)27-14-28-30(17)19/h6-12,14-15,18,20-21,31-32H,13H2,1-5H3,(H,29,34)(H2,26,27,28)/t18-,20-,21-,25+,39?/m1/s1.

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

propan-2-yl 2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate has a molecular weight of 563.55 g/mol, XLogP of 2.17, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate is sourced from PubChem (CID 126692942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).