[[1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoropropan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate

C20H30FN4O10P — CID 130427481

IUPAC[[1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoropropan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
SMILESCC(C)OC(=O)OCOP(=O)(COC(CF)Cc1ccc2c(N)ncnn12)OCOC(=O)OC(C)C
InChIInChI=1S/C20H30FN4O10P/c1-13(2)34-19(26)29-10-32-36(28,33-11-30-20(27)35-14(3)4)12-31-16(8-21)7-15-5-6-17-18(22)23-9-24-25(15)17/h5-6,9,13-14,16H,7-8,10-12H2,1-4H3,(H2,22,23,24)
InChIKeyMVAJZWSCPMEAJG-UHFFFAOYSA-N
MW536.45 g/mol
LogP3.43
Rot. Bonds14

About [[1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoropropan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate

[[1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoropropan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate (PubChem CID 130427481) has the molecular formula C20H30FN4O10P and a molecular weight of 536.45 g/mol. Its IUPAC name is [[1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoropropan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate.

Molecular Properties

Compound Name[[1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoropropan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
PubChem CID130427481
Molecular FormulaC20H30FN4O10P
Molecular Weight536.45 g/mol
Exact Mass536.17
IUPAC Name[[1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoropropan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
SMILESCC(C)OC(=O)OCOP(=O)(COC(CF)Cc1ccc2c(N)ncnn12)OCOC(=O)OC(C)C
InChIInChI=1S/C20H30FN4O10P/c1-13(2)34-19(26)29-10-32-36(28,33-11-30-20(27)35-14(3)4)12-31-16(8-21)7-15-5-6-17-18(22)23-9-24-25(15)17/h5-6,9,13-14,16H,7-8,10-12H2,1-4H3,(H2,22,23,24)
InChIKeyMVAJZWSCPMEAJG-UHFFFAOYSA-N
XLogP3.43
TPSA172.03 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.45
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'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 [[1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoropropan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?
The IUPAC name of [[1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoropropan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate (CID 130427481) is [[1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoropropan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate.
What is the SMILES notation for [[1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoropropan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?
The canonical SMILES for [[1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoropropan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate is CC(C)OC(=O)OCOP(=O)(COC(CF)Cc1ccc2c(N)ncnn12)OCOC(=O)OC(C)C.
What is the InChIKey of [[1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoropropan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?
The InChIKey is MVAJZWSCPMEAJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30FN4O10P/c1-13(2)34-19(26)29-10-32-36(28,33-11-30-20(27)35-14(3)4)12-31-16(8-21)7-15-5-6-17-18(22)23-9-24-25(15)17/h5-6,9,13-14,16H,7-8,10-12H2,1-4H3,(H2,22,23,24).
What are the key properties of [[1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoropropan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?
[[1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoropropan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate has a molecular weight of 536.45 g/mol, XLogP of 3.43, 14 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoropropan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate is sourced from PubChem (CID 130427481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).