2-[(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)methoxy]ethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid

C9H15N4O10P3 — CID 130427522

IUPAC2-[(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)methoxy]ethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
SMILESNc1ncnn2c(COCCP(=O)(O)OP(=O)(O)OP(=O)(O)O)ccc12
InChIInChI=1S/C9H15N4O10P3/c10-9-8-2-1-7(13(8)12-6-11-9)5-21-3-4-24(14,15)22-26(19,20)23-25(16,17)18/h1-2,6H,3-5H2,(H,14,15)(H,19,20)(H2,10,11,12)(H2,16,17,18)
InChIKeyZAFBJCGOLPAGNU-UHFFFAOYSA-N
MW432.16 g/mol
LogP0.24
Rot. Bonds9

About 2-[(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)methoxy]ethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid

2-[(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)methoxy]ethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid (PubChem CID 130427522) has the molecular formula C9H15N4O10P3 and a molecular weight of 432.16 g/mol. Its IUPAC name is 2-[(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)methoxy]ethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid.

Molecular Properties

Compound Name2-[(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)methoxy]ethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
PubChem CID130427522
Molecular FormulaC9H15N4O10P3
Molecular Weight432.16 g/mol
Exact Mass432.00
IUPAC Name2-[(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)methoxy]ethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
SMILESNc1ncnn2c(COCCP(=O)(O)OP(=O)(O)OP(=O)(O)O)ccc12
InChIInChI=1S/C9H15N4O10P3/c10-9-8-2-1-7(13(8)12-6-11-9)5-21-3-4-24(14,15)22-26(19,20)23-25(16,17)18/h1-2,6H,3-5H2,(H,14,15)(H,19,20)(H2,10,11,12)(H2,16,17,18)
InChIKeyZAFBJCGOLPAGNU-UHFFFAOYSA-N
XLogP0.24
TPSA216.03 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.16
LogP ≤ 50.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)methoxy]ethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid?
The IUPAC name of 2-[(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)methoxy]ethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid (CID 130427522) is 2-[(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)methoxy]ethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid.
What is the SMILES notation for 2-[(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)methoxy]ethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid?
The canonical SMILES for 2-[(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)methoxy]ethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid is Nc1ncnn2c(COCCP(=O)(O)OP(=O)(O)OP(=O)(O)O)ccc12.
What is the InChIKey of 2-[(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)methoxy]ethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid?
The InChIKey is ZAFBJCGOLPAGNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N4O10P3/c10-9-8-2-1-7(13(8)12-6-11-9)5-21-3-4-24(14,15)22-26(19,20)23-25(16,17)18/h1-2,6H,3-5H2,(H,14,15)(H,19,20)(H2,10,11,12)(H2,16,17,18).
What are the key properties of 2-[(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)methoxy]ethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid?
2-[(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)methoxy]ethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid has a molecular weight of 432.16 g/mol, XLogP of 0.24, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)methoxy]ethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid is sourced from PubChem (CID 130427522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).