[2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)ethoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate

C19H29N4O10P — CID 130427485

IUPAC[2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)ethoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
SMILESCC(C)OC(=O)OCOP(=O)(COCCc1ccc2c(N)ncnn12)OCOC(=O)OC(C)C
InChIInChI=1S/C19H29N4O10P/c1-13(2)32-18(24)28-10-30-34(26,31-11-29-19(25)33-14(3)4)12-27-8-7-15-5-6-16-17(20)21-9-22-23(15)16/h5-6,9,13-14H,7-8,10-12H2,1-4H3,(H2,20,21,22)
InChIKeyFFLJNTXLXZLGSK-UHFFFAOYSA-N
MW504.43 g/mol
LogP3.09
Rot. Bonds13

About [2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)ethoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate

[2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)ethoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate (PubChem CID 130427485) has the molecular formula C19H29N4O10P and a molecular weight of 504.43 g/mol. Its IUPAC name is [2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)ethoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate.

Molecular Properties

Compound Name[2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)ethoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
PubChem CID130427485
Molecular FormulaC19H29N4O10P
Molecular Weight504.43 g/mol
Exact Mass504.16
IUPAC Name[2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)ethoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
SMILESCC(C)OC(=O)OCOP(=O)(COCCc1ccc2c(N)ncnn12)OCOC(=O)OC(C)C
InChIInChI=1S/C19H29N4O10P/c1-13(2)32-18(24)28-10-30-34(26,31-11-29-19(25)33-14(3)4)12-27-8-7-15-5-6-16-17(20)21-9-22-23(15)16/h5-6,9,13-14H,7-8,10-12H2,1-4H3,(H2,20,21,22)
InChIKeyFFLJNTXLXZLGSK-UHFFFAOYSA-N
XLogP3.09
TPSA172.03 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.43
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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)ethoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?
The IUPAC name of [2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)ethoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate (CID 130427485) is [2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)ethoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate.
What is the SMILES notation for [2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)ethoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?
The canonical SMILES for [2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)ethoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate is CC(C)OC(=O)OCOP(=O)(COCCc1ccc2c(N)ncnn12)OCOC(=O)OC(C)C.
What is the InChIKey of [2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)ethoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?
The InChIKey is FFLJNTXLXZLGSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N4O10P/c1-13(2)32-18(24)28-10-30-34(26,31-11-29-19(25)33-14(3)4)12-27-8-7-15-5-6-16-17(20)21-9-22-23(15)16/h5-6,9,13-14H,7-8,10-12H2,1-4H3,(H2,20,21,22).
What are the key properties of [2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)ethoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?
[2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)ethoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate has a molecular weight of 504.43 g/mol, XLogP of 3.09, 13 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)ethoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate is sourced from PubChem (CID 130427485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).