[(2S,3S,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-5-methyl-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate

C30H40N5O10P — CID 170232431

About [(2S,3S,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-5-methyl-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate

[(2S,3S,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-5-methyl-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate (PubChem CID 170232431) has the molecular formula C30H40N5O10P and a molecular weight of 661.65 g/mol. Its IUPAC name is [(2S,3S,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-5-methyl-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate.

Molecular Properties

• Compound Name: [(2S,3S,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-5-methyl-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate
• PubChem CID: 170232431
• Molecular Formula: C30H40N5O10P
• Molecular Weight: 661.65 g/mol
• Exact Mass: 661.25
• IUPAC Name: [(2S,3S,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-5-methyl-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate
• SMILES: COC(=O)[C@H](C)N[P@](=O)(OC[C@@]1(C)O[C@@H](c2ccc3c(N)ncnn23)[C@H](OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C)Oc1ccccc1
• InChI: InChI=1S/C30H40N5O10P/c1-17(2)27(36)42-24-23(21-13-14-22-26(31)32-16-33-35(21)22)44-30(6,25(24)43-28(37)18(3)4)15-41-46(39,34-19(5)29(38)40-7)45-20-11-9-8-10-12-20/h8-14,16-19,23-25H,15H2,1-7H3,(H,34,39)(H2,31,32,33)/t19-,23-,24-,25-,30+,46-/m0/s1
• InChIKey: CMDRFUZULOBZRD-QJHLTCQTSA-N
• XLogP: 3.63
• TPSA: 191.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.65
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-5-methyl-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate?

The IUPAC name of [(2S,3S,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-5-methyl-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate (CID 170232431) is [(2S,3S,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-5-methyl-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate.

What is the SMILES notation for [(2S,3S,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-5-methyl-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate?

The canonical SMILES for [(2S,3S,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-5-methyl-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate is COC(=O)[C@H](C)N[P@](=O)(OC[C@@]1(C)O[C@@H](c2ccc3c(N)ncnn23)[C@H](OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C)Oc1ccccc1.

What is the InChIKey of [(2S,3S,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-5-methyl-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate?

The InChIKey is CMDRFUZULOBZRD-QJHLTCQTSA-N. The full InChI is InChI=1S/C30H40N5O10P/c1-17(2)27(36)42-24-23(21-13-14-22-26(31)32-16-33-35(21)22)44-30(6,25(24)43-28(37)18(3)4)15-41-46(39,34-19(5)29(38)40-7)45-20-11-9-8-10-12-20/h8-14,16-19,23-25H,15H2,1-7H3,(H,34,39)(H2,31,32,33)/t19-,23-,24-,25-,30+,46-/m0/s1.

What are the key properties of [(2S,3S,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-5-methyl-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate?

[(2S,3S,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-5-methyl-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate has a molecular weight of 661.65 g/mol, XLogP of 3.63, 13 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-5-methyl-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate is sourced from PubChem (CID 170232431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).