[[1-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3-fluoropropan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate

C19H29FN5O10P — CID 130427490

IUPAC[[1-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3-fluoropropan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
SMILESCC(C)OC(=O)OCOP(=O)(COC(CF)Cc1cnn2c(N)ncnc12)OCOC(=O)OC(C)C
InChIInChI=1S/C19H29FN5O10P/c1-12(2)34-18(26)29-9-32-36(28,33-10-30-19(27)35-13(3)4)11-31-15(6-20)5-14-7-24-25-16(14)22-8-23-17(25)21/h7-8,12-13,15H,5-6,9-11H2,1-4H3,(H2,21,22,23)
InChIKeyFJAPOMMDGDMTTD-UHFFFAOYSA-N
MW537.44 g/mol
LogP2.83
Rot. Bonds14

About [[1-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3-fluoropropan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate

[[1-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3-fluoropropan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate (PubChem CID 130427490) has the molecular formula C19H29FN5O10P and a molecular weight of 537.44 g/mol. Its IUPAC name is [[1-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3-fluoropropan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate.

Molecular Properties

Compound Name[[1-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3-fluoropropan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
PubChem CID130427490
Molecular FormulaC19H29FN5O10P
Molecular Weight537.44 g/mol
Exact Mass537.16
IUPAC Name[[1-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3-fluoropropan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
SMILESCC(C)OC(=O)OCOP(=O)(COC(CF)Cc1cnn2c(N)ncnc12)OCOC(=O)OC(C)C
InChIInChI=1S/C19H29FN5O10P/c1-12(2)34-18(26)29-9-32-36(28,33-10-30-19(27)35-13(3)4)11-31-15(6-20)5-14-7-24-25-16(14)22-8-23-17(25)21/h7-8,12-13,15H,5-6,9-11H2,1-4H3,(H2,21,22,23)
InChIKeyFJAPOMMDGDMTTD-UHFFFAOYSA-N
XLogP2.83
TPSA184.92 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.44
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

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-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3-fluoropropan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?
The IUPAC name of [[1-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3-fluoropropan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate (CID 130427490) is [[1-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3-fluoropropan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate.
What is the SMILES notation for [[1-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3-fluoropropan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?
The canonical SMILES for [[1-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3-fluoropropan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate is CC(C)OC(=O)OCOP(=O)(COC(CF)Cc1cnn2c(N)ncnc12)OCOC(=O)OC(C)C.
What is the InChIKey of [[1-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3-fluoropropan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?
The InChIKey is FJAPOMMDGDMTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29FN5O10P/c1-12(2)34-18(26)29-9-32-36(28,33-10-30-19(27)35-13(3)4)11-31-15(6-20)5-14-7-24-25-16(14)22-8-23-17(25)21/h7-8,12-13,15H,5-6,9-11H2,1-4H3,(H2,21,22,23).
What are the key properties of [[1-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3-fluoropropan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?
[[1-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3-fluoropropan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate has a molecular weight of 537.44 g/mol, XLogP of 2.83, 14 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3-fluoropropan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate is sourced from PubChem (CID 130427490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).