[(2R,3R,4S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-naphthalen-1-yloxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate

C31H38N5O9P — CID 70649277

About [(2R,3R,4S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-naphthalen-1-yloxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate

[(2R,3R,4S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-naphthalen-1-yloxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate (PubChem CID 70649277) has the molecular formula C31H38N5O9P and a molecular weight of 655.65 g/mol. Its IUPAC name is [(2R,3R,4S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-naphthalen-1-yloxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate.

Molecular Properties

• Compound Name: [(2R,3R,4S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-naphthalen-1-yloxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate
• PubChem CID: 70649277
• Molecular Formula: C31H38N5O9P
• Molecular Weight: 655.65 g/mol
• Exact Mass: 655.24
• IUPAC Name: [(2R,3R,4S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-naphthalen-1-yloxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate
• SMILES: CCOC(=O)[C@H](C)NP(=O)(OC[C@H]1OC(c2ccc3c(N)ncnn23)[C@](C)(O)[C@@H]1OC(=O)C(C)C)Oc1cccc2ccccc12
• InChI: InChI=1S/C31H38N5O9P/c1-6-41-30(38)19(4)35-46(40,45-24-13-9-11-20-10-7-8-12-21(20)24)42-16-25-27(44-29(37)18(2)3)31(5,39)26(43-25)22-14-15-23-28(32)33-17-34-36(22)23/h7-15,17-19,25-27,39H,6,16H2,1-5H3,(H,35,40)(H2,32,33,34)/t19-,25+,26?,27+,31-,46?/m0/s1
• InChIKey: PJSOHZYSUPRBCS-TWNNRMHSSA-N
• XLogP: 3.97
• TPSA: 185.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.65
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	3
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 [(2R,3R,4S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-naphthalen-1-yloxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate?

The IUPAC name of [(2R,3R,4S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-naphthalen-1-yloxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate (CID 70649277) is [(2R,3R,4S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-naphthalen-1-yloxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate.

What is the SMILES notation for [(2R,3R,4S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-naphthalen-1-yloxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate?

The canonical SMILES for [(2R,3R,4S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-naphthalen-1-yloxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate is CCOC(=O)[C@H](C)NP(=O)(OC[C@H]1OC(c2ccc3c(N)ncnn23)[C@](C)(O)[C@@H]1OC(=O)C(C)C)Oc1cccc2ccccc12.

What is the InChIKey of [(2R,3R,4S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-naphthalen-1-yloxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate?

The InChIKey is PJSOHZYSUPRBCS-TWNNRMHSSA-N. The full InChI is InChI=1S/C31H38N5O9P/c1-6-41-30(38)19(4)35-46(40,45-24-13-9-11-20-10-7-8-12-21(20)24)42-16-25-27(44-29(37)18(2)3)31(5,39)26(43-25)22-14-15-23-28(32)33-17-34-36(22)23/h7-15,17-19,25-27,39H,6,16H2,1-5H3,(H,35,40)(H2,32,33,34)/t19-,25+,26?,27+,31-,46?/m0/s1.

What are the key properties of [(2R,3R,4S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-naphthalen-1-yloxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate?

[(2R,3R,4S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-naphthalen-1-yloxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate has a molecular weight of 655.65 g/mol, XLogP of 3.97, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-naphthalen-1-yloxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate is sourced from PubChem (CID 70649277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).