[5-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-2-nitrophenyl] tert-butyl carbonate

C20H19N7O6 — CID 58745799

IUPAC[5-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-2-nitrophenyl] tert-butyl carbonate
SMILESCC(C)(C)OC(=O)Oc1cc(Cn2nnc3c(-c4ccco4)nc(N)nc32)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H19N7O6/c1-20(2,3)33-19(28)32-14-9-11(6-7-12(14)27(29)30)10-26-17-16(24-25-26)15(22-18(21)23-17)13-5-4-8-31-13/h4-9H,10H2,1-3H3,(H2,21,22,23)
InChIKeyDKQKQXHITOVOSA-UHFFFAOYSA-N
MW453.42 g/mol
LogP3.33
Rot. Bonds5

About [5-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-2-nitrophenyl] tert-butyl carbonate

[5-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-2-nitrophenyl] tert-butyl carbonate (PubChem CID 58745799) has the molecular formula C20H19N7O6 and a molecular weight of 453.42 g/mol. Its IUPAC name is [5-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-2-nitrophenyl] tert-butyl carbonate.

Molecular Properties

Compound Name[5-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-2-nitrophenyl] tert-butyl carbonate
PubChem CID58745799
Molecular FormulaC20H19N7O6
Molecular Weight453.42 g/mol
Exact Mass453.14
IUPAC Name[5-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-2-nitrophenyl] tert-butyl carbonate
SMILESCC(C)(C)OC(=O)Oc1cc(Cn2nnc3c(-c4ccco4)nc(N)nc32)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H19N7O6/c1-20(2,3)33-19(28)32-14-9-11(6-7-12(14)27(29)30)10-26-17-16(24-25-26)15(22-18(21)23-17)13-5-4-8-31-13/h4-9H,10H2,1-3H3,(H2,21,22,23)
InChIKeyDKQKQXHITOVOSA-UHFFFAOYSA-N
XLogP3.33
TPSA174.32 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.42
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze [5-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-2-nitrophenyl] tert-butyl carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-2-nitrophenyl] tert-butyl carbonate?
The IUPAC name of [5-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-2-nitrophenyl] tert-butyl carbonate (CID 58745799) is [5-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-2-nitrophenyl] tert-butyl carbonate.
What is the SMILES notation for [5-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-2-nitrophenyl] tert-butyl carbonate?
The canonical SMILES for [5-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-2-nitrophenyl] tert-butyl carbonate is CC(C)(C)OC(=O)Oc1cc(Cn2nnc3c(-c4ccco4)nc(N)nc32)ccc1[N+](=O)[O-].
What is the InChIKey of [5-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-2-nitrophenyl] tert-butyl carbonate?
The InChIKey is DKQKQXHITOVOSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N7O6/c1-20(2,3)33-19(28)32-14-9-11(6-7-12(14)27(29)30)10-26-17-16(24-25-26)15(22-18(21)23-17)13-5-4-8-31-13/h4-9H,10H2,1-3H3,(H2,21,22,23).
What are the key properties of [5-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-2-nitrophenyl] tert-butyl carbonate?
[5-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-2-nitrophenyl] tert-butyl carbonate has a molecular weight of 453.42 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-2-nitrophenyl] tert-butyl carbonate is sourced from PubChem (CID 58745799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).