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

C26H30N6O10P+ — CID 170234846

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

[(2R,3S,4S,5S)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-methylidyneazanium (PubChem CID 170234846) has the molecular formula C26H30N6O10P+ and a molecular weight of 617.53 g/mol. Its IUPAC name is [(2R,3S,4S,5S)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-methylidyneazanium.

Molecular Properties

• Compound Name: [(2R,3S,4S,5S)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-methylidyneazanium
• PubChem CID: 170234846
• Molecular Formula: C26H30N6O10P+
• Molecular Weight: 617.53 g/mol
• Exact Mass: 617.18
• IUPAC Name: [(2R,3S,4S,5S)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-methylidyneazanium
• SMILES: C#[N+][C@]1(COP(=O)(N[C@@H](C)C(=O)OC)Oc2ccccc2)O[C@@H](c2ccc3c(N)ncnn23)[C@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C26H30N6O10P/c1-15(25(35)37-5)31-43(36,42-18-9-7-6-8-10-18)38-13-26(28-4)23(40-17(3)34)22(39-16(2)33)21(41-26)19-11-12-20-24(27)29-14-30-32(19)20/h4,6-12,14-15,21-23H,13H2,1-3,5H3,(H,31,36)(H2,27,29,30)/q+1/t15-,21-,22-,23-,26+,43?/m0/s1
• InChIKey: PXQDCRBVYVBOAJ-CMSAJXACSA-N
• XLogP: 2.26
• TPSA: 196.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.53
LogP ≤ 5	2.26
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 [(2R,3S,4S,5S)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-methylidyneazanium?

The IUPAC name of [(2R,3S,4S,5S)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-methylidyneazanium (CID 170234846) is [(2R,3S,4S,5S)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-methylidyneazanium.

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

The canonical SMILES for [(2R,3S,4S,5S)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-methylidyneazanium is C#[N+][C@]1(COP(=O)(N[C@@H](C)C(=O)OC)Oc2ccccc2)O[C@@H](c2ccc3c(N)ncnn23)[C@H](OC(C)=O)[C@@H]1OC(C)=O.

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

The InChIKey is PXQDCRBVYVBOAJ-CMSAJXACSA-N. The full InChI is InChI=1S/C26H30N6O10P/c1-15(25(35)37-5)31-43(36,42-18-9-7-6-8-10-18)38-13-26(28-4)23(40-17(3)34)22(39-16(2)33)21(41-26)19-11-12-20-24(27)29-14-30-32(19)20/h4,6-12,14-15,21-23H,13H2,1-3,5H3,(H,31,36)(H2,27,29,30)/q+1/t15-,21-,22-,23-,26+,43?/m0/s1.

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

[(2R,3S,4S,5S)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-methylidyneazanium has a molecular weight of 617.53 g/mol, XLogP of 2.26, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5S)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-methylidyneazanium is sourced from PubChem (CID 170234846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).