1-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-7-yl)propan-2-yloxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid

C10H18N5O10P3 — CID 130427621

IUPAC1-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-7-yl)propan-2-yloxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
SMILESCC(Cc1ccc2c(N)nc(N)nn12)OCP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C10H18N5O10P3/c1-6(4-7-2-3-8-9(11)13-10(12)14-15(7)8)23-5-26(16,17)24-28(21,22)25-27(18,19)20/h2-3,6H,4-5H2,1H3,(H,16,17)(H,21,22)(H2,18,19,20)(H4,11,12,13,14)
InChIKeyWKGUSVPEAGTOHR-UHFFFAOYSA-N
MW461.20 g/mol
LogP0.21
Rot. Bonds9

About 1-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-7-yl)propan-2-yloxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid

1-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-7-yl)propan-2-yloxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid (PubChem CID 130427621) has the molecular formula C10H18N5O10P3 and a molecular weight of 461.20 g/mol. Its IUPAC name is 1-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-7-yl)propan-2-yloxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid.

Molecular Properties

Compound Name1-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-7-yl)propan-2-yloxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
PubChem CID130427621
Molecular FormulaC10H18N5O10P3
Molecular Weight461.20 g/mol
Exact Mass461.03
IUPAC Name1-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-7-yl)propan-2-yloxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
SMILESCC(Cc1ccc2c(N)nc(N)nn12)OCP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C10H18N5O10P3/c1-6(4-7-2-3-8-9(11)13-10(12)14-15(7)8)23-5-26(16,17)24-28(21,22)25-27(18,19)20/h2-3,6H,4-5H2,1H3,(H,16,17)(H,21,22)(H2,18,19,20)(H4,11,12,13,14)
InChIKeyWKGUSVPEAGTOHR-UHFFFAOYSA-N
XLogP0.21
TPSA242.05 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500461.20
LogP ≤ 50.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-7-yl)propan-2-yloxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid?
The IUPAC name of 1-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-7-yl)propan-2-yloxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid (CID 130427621) is 1-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-7-yl)propan-2-yloxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid.
What is the SMILES notation for 1-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-7-yl)propan-2-yloxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid?
The canonical SMILES for 1-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-7-yl)propan-2-yloxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid is CC(Cc1ccc2c(N)nc(N)nn12)OCP(=O)(O)OP(=O)(O)OP(=O)(O)O.
What is the InChIKey of 1-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-7-yl)propan-2-yloxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid?
The InChIKey is WKGUSVPEAGTOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N5O10P3/c1-6(4-7-2-3-8-9(11)13-10(12)14-15(7)8)23-5-26(16,17)24-28(21,22)25-27(18,19)20/h2-3,6H,4-5H2,1H3,(H,16,17)(H,21,22)(H2,18,19,20)(H4,11,12,13,14).
What are the key properties of 1-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-7-yl)propan-2-yloxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid?
1-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-7-yl)propan-2-yloxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid has a molecular weight of 461.20 g/mol, XLogP of 0.21, 9 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-7-yl)propan-2-yloxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid is sourced from PubChem (CID 130427621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).