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

C20H31N4O10P — CID 130427647

IUPAC[[(2R)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
SMILESCC(C)OC(=O)OCOP(=O)(CO[C@H](C)Cc1ccc2c(N)ncnn12)OCOC(=O)OC(C)C
InChIInChI=1S/C20H31N4O10P/c1-13(2)33-19(25)28-10-31-35(27,32-11-29-20(26)34-14(3)4)12-30-15(5)8-16-6-7-17-18(21)22-9-23-24(16)17/h6-7,9,13-15H,8,10-12H2,1-5H3,(H2,21,22,23)/t15-/m1/s1
InChIKeyFYTDMIUKGUPUID-OAHLLOKOSA-N
MW518.46 g/mol
LogP3.48
Rot. Bonds13

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

[[(2R)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate (PubChem CID 130427647) has the molecular formula C20H31N4O10P and a molecular weight of 518.46 g/mol. Its IUPAC name is [[(2R)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate.

Molecular Properties

Compound Name[[(2R)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
PubChem CID130427647
Molecular FormulaC20H31N4O10P
Molecular Weight518.46 g/mol
Exact Mass518.18
IUPAC Name[[(2R)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
SMILESCC(C)OC(=O)OCOP(=O)(CO[C@H](C)Cc1ccc2c(N)ncnn12)OCOC(=O)OC(C)C
InChIInChI=1S/C20H31N4O10P/c1-13(2)33-19(25)28-10-31-35(27,32-11-29-20(26)34-14(3)4)12-30-15(5)8-16-6-7-17-18(21)22-9-23-24(16)17/h6-7,9,13-15H,8,10-12H2,1-5H3,(H2,21,22,23)/t15-/m1/s1
InChIKeyFYTDMIUKGUPUID-OAHLLOKOSA-N
XLogP3.48
TPSA172.03 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.46
LogP ≤ 53.48
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 [[(2R)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?
The IUPAC name of [[(2R)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate (CID 130427647) is [[(2R)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate.
What is the SMILES notation for [[(2R)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?
The canonical SMILES for [[(2R)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate is CC(C)OC(=O)OCOP(=O)(CO[C@H](C)Cc1ccc2c(N)ncnn12)OCOC(=O)OC(C)C.
What is the InChIKey of [[(2R)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?
The InChIKey is FYTDMIUKGUPUID-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H31N4O10P/c1-13(2)33-19(25)28-10-31-35(27,32-11-29-20(26)34-14(3)4)12-30-15(5)8-16-6-7-17-18(21)22-9-23-24(16)17/h6-7,9,13-15H,8,10-12H2,1-5H3,(H2,21,22,23)/t15-/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-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?
[[(2R)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate has a molecular weight of 518.46 g/mol, XLogP of 3.48, 13 rotatable bonds, 1 hydrogen bond donors, and 14 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-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate is sourced from PubChem (CID 130427647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).