[(2R)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)propan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid

C10H17N4O10P3 — CID 130427774

IUPAC[(2R)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)propan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
SMILESC[C@H](Cc1ccc2c(N)ncnn12)OCP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C10H17N4O10P3/c1-7(4-8-2-3-9-10(11)12-5-13-14(8)9)22-6-25(15,16)23-27(20,21)24-26(17,18)19/h2-3,5,7H,4,6H2,1H3,(H,15,16)(H,20,21)(H2,11,12,13)(H2,17,18,19)/t7-/m1/s1
InChIKeyBDYCPZOGHHFBQP-SSDOTTSWSA-N
MW446.19 g/mol
LogP0.63
Rot. Bonds9

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

[(2R)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)propan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid (PubChem CID 130427774) has the molecular formula C10H17N4O10P3 and a molecular weight of 446.19 g/mol. Its IUPAC name is [(2R)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)propan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid.

Molecular Properties

Compound Name[(2R)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)propan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
PubChem CID130427774
Molecular FormulaC10H17N4O10P3
Molecular Weight446.19 g/mol
Exact Mass446.02
IUPAC Name[(2R)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)propan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
SMILESC[C@H](Cc1ccc2c(N)ncnn12)OCP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C10H17N4O10P3/c1-7(4-8-2-3-9-10(11)12-5-13-14(8)9)22-6-25(15,16)23-27(20,21)24-26(17,18)19/h2-3,5,7H,4,6H2,1H3,(H,15,16)(H,20,21)(H2,11,12,13)(H2,17,18,19)/t7-/m1/s1
InChIKeyBDYCPZOGHHFBQP-SSDOTTSWSA-N
XLogP0.63
TPSA216.03 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.19
LogP ≤ 50.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)propan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid?
The IUPAC name of [(2R)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)propan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid (CID 130427774) is [(2R)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)propan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid.
What is the SMILES notation for [(2R)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)propan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid?
The canonical SMILES for [(2R)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)propan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid is C[C@H](Cc1ccc2c(N)ncnn12)OCP(=O)(O)OP(=O)(O)OP(=O)(O)O.
What is the InChIKey of [(2R)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)propan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid?
The InChIKey is BDYCPZOGHHFBQP-SSDOTTSWSA-N. The full InChI is InChI=1S/C10H17N4O10P3/c1-7(4-8-2-3-9-10(11)12-5-13-14(8)9)22-6-25(15,16)23-27(20,21)24-26(17,18)19/h2-3,5,7H,4,6H2,1H3,(H,15,16)(H,20,21)(H2,11,12,13)(H2,17,18,19)/t7-/m1/s1.
What are the key properties of [(2R)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)propan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid?
[(2R)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)propan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid has a molecular weight of 446.19 g/mol, XLogP of 0.63, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)propan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid is sourced from PubChem (CID 130427774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).