[(2R,3R,4S,5S)-5-(2-amino-4-sulfanylidene-1H-imidazo[5,1-f][1,2,4]triazin-7-yl)-4-methyl-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate

C35H33N5O7S — CID 58013230

IUPAC[(2R,3R,4S,5S)-5-(2-amino-4-sulfanylidene-1H-imidazo[5,1-f][1,2,4]triazin-7-yl)-4-methyl-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OC[C@H]2O[C@@H](c3ncc4c(=S)nc(N)[nH]n34)[C@](C)(OC(=O)c3ccc(C)cc3)[C@@H]2OC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C35H33N5O7S/c1-19-5-11-22(12-6-19)31(41)44-18-26-27(46-32(42)23-13-7-20(2)8-14-23)35(4,47-33(43)24-15-9-21(3)10-16-24)28(45-26)29-37-17-25-30(48)38-34(36)39-40(25)29/h5-17,26-28H,18H2,1-4H3,(H3,36,38,39,48)/t26-,27-,28+,35-/m1/s1
InChIKeyGBLVFQXPGKWVJQ-RIKJNLPISA-N
MW667.74 g/mol
LogP5.43
Rot. Bonds8

About [(2R,3R,4S,5S)-5-(2-amino-4-sulfanylidene-1H-imidazo[5,1-f][1,2,4]triazin-7-yl)-4-methyl-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate

[(2R,3R,4S,5S)-5-(2-amino-4-sulfanylidene-1H-imidazo[5,1-f][1,2,4]triazin-7-yl)-4-methyl-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate (PubChem CID 58013230) has the molecular formula C35H33N5O7S and a molecular weight of 667.74 g/mol. Its IUPAC name is [(2R,3R,4S,5S)-5-(2-amino-4-sulfanylidene-1H-imidazo[5,1-f][1,2,4]triazin-7-yl)-4-methyl-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5S)-5-(2-amino-4-sulfanylidene-1H-imidazo[5,1-f][1,2,4]triazin-7-yl)-4-methyl-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate
PubChem CID58013230
Molecular FormulaC35H33N5O7S
Molecular Weight667.74 g/mol
Exact Mass667.21
IUPAC Name[(2R,3R,4S,5S)-5-(2-amino-4-sulfanylidene-1H-imidazo[5,1-f][1,2,4]triazin-7-yl)-4-methyl-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OC[C@H]2O[C@@H](c3ncc4c(=S)nc(N)[nH]n34)[C@](C)(OC(=O)c3ccc(C)cc3)[C@@H]2OC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C35H33N5O7S/c1-19-5-11-22(12-6-19)31(41)44-18-26-27(46-32(42)23-13-7-20(2)8-14-23)35(4,47-33(43)24-15-9-21(3)10-16-24)28(45-26)29-37-17-25-30(48)38-34(36)39-40(25)29/h5-17,26-28H,18H2,1-4H3,(H3,36,38,39,48)/t26-,27-,28+,35-/m1/s1
InChIKeyGBLVFQXPGKWVJQ-RIKJNLPISA-N
XLogP5.43
TPSA160.13 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500667.74
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,5S)-5-(2-amino-4-sulfanylidene-1H-imidazo[5,1-f][1,2,4]triazin-7-yl)-4-methyl-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate 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 [(2R,3R,4S,5S)-5-(2-amino-4-sulfanylidene-1H-imidazo[5,1-f][1,2,4]triazin-7-yl)-4-methyl-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate?
The IUPAC name of [(2R,3R,4S,5S)-5-(2-amino-4-sulfanylidene-1H-imidazo[5,1-f][1,2,4]triazin-7-yl)-4-methyl-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate (CID 58013230) is [(2R,3R,4S,5S)-5-(2-amino-4-sulfanylidene-1H-imidazo[5,1-f][1,2,4]triazin-7-yl)-4-methyl-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate.
What is the SMILES notation for [(2R,3R,4S,5S)-5-(2-amino-4-sulfanylidene-1H-imidazo[5,1-f][1,2,4]triazin-7-yl)-4-methyl-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate?
The canonical SMILES for [(2R,3R,4S,5S)-5-(2-amino-4-sulfanylidene-1H-imidazo[5,1-f][1,2,4]triazin-7-yl)-4-methyl-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate is Cc1ccc(C(=O)OC[C@H]2O[C@@H](c3ncc4c(=S)nc(N)[nH]n34)[C@](C)(OC(=O)c3ccc(C)cc3)[C@@H]2OC(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [(2R,3R,4S,5S)-5-(2-amino-4-sulfanylidene-1H-imidazo[5,1-f][1,2,4]triazin-7-yl)-4-methyl-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate?
The InChIKey is GBLVFQXPGKWVJQ-RIKJNLPISA-N. The full InChI is InChI=1S/C35H33N5O7S/c1-19-5-11-22(12-6-19)31(41)44-18-26-27(46-32(42)23-13-7-20(2)8-14-23)35(4,47-33(43)24-15-9-21(3)10-16-24)28(45-26)29-37-17-25-30(48)38-34(36)39-40(25)29/h5-17,26-28H,18H2,1-4H3,(H3,36,38,39,48)/t26-,27-,28+,35-/m1/s1.
What are the key properties of [(2R,3R,4S,5S)-5-(2-amino-4-sulfanylidene-1H-imidazo[5,1-f][1,2,4]triazin-7-yl)-4-methyl-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate?
[(2R,3R,4S,5S)-5-(2-amino-4-sulfanylidene-1H-imidazo[5,1-f][1,2,4]triazin-7-yl)-4-methyl-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate has a molecular weight of 667.74 g/mol, XLogP of 5.43, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S)-5-(2-amino-4-sulfanylidene-1H-imidazo[5,1-f][1,2,4]triazin-7-yl)-4-methyl-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate is sourced from PubChem (CID 58013230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).