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

C20H32N5O10P — CID 130426083

IUPAC[1-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-7-yl)propan-2-yloxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
SMILESCC(C)OC(=O)OCOP(=O)(COC(C)Cc1ccc2c(N)nc(N)nn12)OCOC(=O)OC(C)C
InChIInChI=1S/C20H32N5O10P/c1-12(2)34-19(26)29-9-32-36(28,33-10-30-20(27)35-13(3)4)11-31-14(5)8-15-6-7-16-17(21)23-18(22)24-25(15)16/h6-7,12-14H,8-11H2,1-5H3,(H4,21,22,23,24)
InChIKeyLENWUPZDNZGLOP-UHFFFAOYSA-N
MW533.48 g/mol
LogP3.06
Rot. Bonds13

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

[1-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-7-yl)propan-2-yloxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate (PubChem CID 130426083) has the molecular formula C20H32N5O10P and a molecular weight of 533.48 g/mol. Its IUPAC name is [1-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-7-yl)propan-2-yloxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate.

Molecular Properties

Compound Name[1-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-7-yl)propan-2-yloxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
PubChem CID130426083
Molecular FormulaC20H32N5O10P
Molecular Weight533.48 g/mol
Exact Mass533.19
IUPAC Name[1-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-7-yl)propan-2-yloxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
SMILESCC(C)OC(=O)OCOP(=O)(COC(C)Cc1ccc2c(N)nc(N)nn12)OCOC(=O)OC(C)C
InChIInChI=1S/C20H32N5O10P/c1-12(2)34-19(26)29-9-32-36(28,33-10-30-20(27)35-13(3)4)11-31-14(5)8-15-6-7-16-17(21)23-18(22)24-25(15)16/h6-7,12-14H,8-11H2,1-5H3,(H4,21,22,23,24)
InChIKeyLENWUPZDNZGLOP-UHFFFAOYSA-N
XLogP3.06
TPSA198.05 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.48
LogP ≤ 53.06
H-Bond Donors ≤ 52
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-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-7-yl)propan-2-yloxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?
The IUPAC name of [1-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-7-yl)propan-2-yloxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate (CID 130426083) is [1-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-7-yl)propan-2-yloxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate.
What is the SMILES notation for [1-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-7-yl)propan-2-yloxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?
The canonical SMILES for [1-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-7-yl)propan-2-yloxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate is CC(C)OC(=O)OCOP(=O)(COC(C)Cc1ccc2c(N)nc(N)nn12)OCOC(=O)OC(C)C.
What is the InChIKey of [1-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-7-yl)propan-2-yloxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?
The InChIKey is LENWUPZDNZGLOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N5O10P/c1-12(2)34-19(26)29-9-32-36(28,33-10-30-20(27)35-13(3)4)11-31-14(5)8-15-6-7-16-17(21)23-18(22)24-25(15)16/h6-7,12-14H,8-11H2,1-5H3,(H4,21,22,23,24).
What are the key properties of [1-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-7-yl)propan-2-yloxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?
[1-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-7-yl)propan-2-yloxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate has a molecular weight of 533.48 g/mol, XLogP of 3.06, 13 rotatable bonds, 2 hydrogen bond donors, and 15 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-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate is sourced from PubChem (CID 130426083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).