[(2R,3S,5R)-3-acetyloxy-5-(6-benzamido-8-bromopurin-9-yl)-4-methylsulfanylcarbothioyloxyoxolan-2-yl]methyl acetate;[(2R,3S,5R)-3-acetyloxy-5-(6-benzamido-8-bromopurin-9-yl)-4-(trifluoromethoxy)oxolan-2-yl]methyl acetate

C45H41Br2F3N10O14S2 — CID 157490939

IUPAC[(2R,3S,5R)-3-acetyloxy-5-(6-benzamido-8-bromopurin-9-yl)-4-methylsulfanylcarbothioyloxyoxolan-2-yl]methyl acetate;[(2R,3S,5R)-3-acetyloxy-5-(6-benzamido-8-bromopurin-9-yl)-4-(trifluoromethoxy)oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2c(Br)nc3c(NC(=O)c4ccccc4)ncnc32)C(OC(F)(F)F)[C@H]1OC(C)=O.CSC(=S)OC1[C@@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1n1c(Br)nc2c(NC(=O)c3ccccc3)ncnc21
InChIInChI=1S/C23H22BrN5O7S2.C22H19BrF3N5O7/c1-11(30)33-9-14-16(34-12(2)31)17(36-23(37)38-3)21(35-14)29-19-15(27-22(29)24)18(25-10-26-19)28-20(32)13-7-5-4-6-8-13;1-10(32)35-8-13-15(36-11(2)33)16(38-22(24,25)26)20(37-13)31-18-14(29-21(31)23)17(27-9-28-18)30-19(34)12-6-4-3-5-7-12/h4-8,10,14,16-17,21H,9H2,1-3H3,(H,25,26,28,32);3-7,9,13,15-16,20H,8H2,1-2H3,(H,27,28,30,34)/t14-,16+,17?,21-;13-,15+,16?,20-/m11/s1
InChIKeyBXGNLAQAAGTVBV-WKHCDUFRSA-N
MW1226.81 g/mol
LogP6.40
Rot. Bonds14

About [(2R,3S,5R)-3-acetyloxy-5-(6-benzamido-8-bromopurin-9-yl)-4-methylsulfanylcarbothioyloxyoxolan-2-yl]methyl acetate;[(2R,3S,5R)-3-acetyloxy-5-(6-benzamido-8-bromopurin-9-yl)-4-(trifluoromethoxy)oxolan-2-yl]methyl acetate

[(2R,3S,5R)-3-acetyloxy-5-(6-benzamido-8-bromopurin-9-yl)-4-methylsulfanylcarbothioyloxyoxolan-2-yl]methyl acetate;[(2R,3S,5R)-3-acetyloxy-5-(6-benzamido-8-bromopurin-9-yl)-4-(trifluoromethoxy)oxolan-2-yl]methyl acetate (PubChem CID 157490939) has the molecular formula C45H41Br2F3N10O14S2 and a molecular weight of 1226.81 g/mol. Its IUPAC name is [(2R,3S,5R)-3-acetyloxy-5-(6-benzamido-8-bromopurin-9-yl)-4-methylsulfanylcarbothioyloxyoxolan-2-yl]methyl acetate;[(2R,3S,5R)-3-acetyloxy-5-(6-benzamido-8-bromopurin-9-yl)-4-(trifluoromethoxy)oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,5R)-3-acetyloxy-5-(6-benzamido-8-bromopurin-9-yl)-4-methylsulfanylcarbothioyloxyoxolan-2-yl]methyl acetate;[(2R,3S,5R)-3-acetyloxy-5-(6-benzamido-8-bromopurin-9-yl)-4-(trifluoromethoxy)oxolan-2-yl]methyl acetate
PubChem CID157490939
Molecular FormulaC45H41Br2F3N10O14S2
Molecular Weight1226.81 g/mol
Exact Mass1224.06
IUPAC Name[(2R,3S,5R)-3-acetyloxy-5-(6-benzamido-8-bromopurin-9-yl)-4-methylsulfanylcarbothioyloxyoxolan-2-yl]methyl acetate;[(2R,3S,5R)-3-acetyloxy-5-(6-benzamido-8-bromopurin-9-yl)-4-(trifluoromethoxy)oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2c(Br)nc3c(NC(=O)c4ccccc4)ncnc32)C(OC(F)(F)F)[C@H]1OC(C)=O.CSC(=S)OC1[C@@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1n1c(Br)nc2c(NC(=O)c3ccccc3)ncnc21
InChIInChI=1S/C23H22BrN5O7S2.C22H19BrF3N5O7/c1-11(30)33-9-14-16(34-12(2)31)17(36-23(37)38-3)21(35-14)29-19-15(27-22(29)24)18(25-10-26-19)28-20(32)13-7-5-4-6-8-13;1-10(32)35-8-13-15(36-11(2)33)16(38-22(24,25)26)20(37-13)31-18-14(29-21(31)23)17(27-9-28-18)30-19(34)12-6-4-3-5-7-12/h4-8,10,14,16-17,21H,9H2,1-3H3,(H,25,26,28,32);3-7,9,13,15-16,20H,8H2,1-2H3,(H,27,28,30,34)/t14-,16+,17?,21-;13-,15+,16?,20-/m11/s1
InChIKeyBXGNLAQAAGTVBV-WKHCDUFRSA-N
XLogP6.40
TPSA287.52 Ų
H-Bond Donors2
H-Bond Acceptors24
Rotatable Bonds14
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001226.81
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze [(2R,3S,5R)-3-acetyloxy-5-(6-benzamido-8-bromopurin-9-yl)-4-methylsulfanylcarbothioyloxyoxolan-2-yl]methyl acetate;[(2R,3S,5R)-3-acetyloxy-5-(6-benzamido-8-bromopurin-9-yl)-4-(trifluoromethoxy)oxolan-2-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-3-acetyloxy-5-(6-benzamido-8-bromopurin-9-yl)-4-methylsulfanylcarbothioyloxyoxolan-2-yl]methyl acetate;[(2R,3S,5R)-3-acetyloxy-5-(6-benzamido-8-bromopurin-9-yl)-4-(trifluoromethoxy)oxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,5R)-3-acetyloxy-5-(6-benzamido-8-bromopurin-9-yl)-4-methylsulfanylcarbothioyloxyoxolan-2-yl]methyl acetate;[(2R,3S,5R)-3-acetyloxy-5-(6-benzamido-8-bromopurin-9-yl)-4-(trifluoromethoxy)oxolan-2-yl]methyl acetate (CID 157490939) is [(2R,3S,5R)-3-acetyloxy-5-(6-benzamido-8-bromopurin-9-yl)-4-methylsulfanylcarbothioyloxyoxolan-2-yl]methyl acetate;[(2R,3S,5R)-3-acetyloxy-5-(6-benzamido-8-bromopurin-9-yl)-4-(trifluoromethoxy)oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,5R)-3-acetyloxy-5-(6-benzamido-8-bromopurin-9-yl)-4-methylsulfanylcarbothioyloxyoxolan-2-yl]methyl acetate;[(2R,3S,5R)-3-acetyloxy-5-(6-benzamido-8-bromopurin-9-yl)-4-(trifluoromethoxy)oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,5R)-3-acetyloxy-5-(6-benzamido-8-bromopurin-9-yl)-4-methylsulfanylcarbothioyloxyoxolan-2-yl]methyl acetate;[(2R,3S,5R)-3-acetyloxy-5-(6-benzamido-8-bromopurin-9-yl)-4-(trifluoromethoxy)oxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2c(Br)nc3c(NC(=O)c4ccccc4)ncnc32)C(OC(F)(F)F)[C@H]1OC(C)=O.CSC(=S)OC1[C@@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1n1c(Br)nc2c(NC(=O)c3ccccc3)ncnc21.
What is the InChIKey of [(2R,3S,5R)-3-acetyloxy-5-(6-benzamido-8-bromopurin-9-yl)-4-methylsulfanylcarbothioyloxyoxolan-2-yl]methyl acetate;[(2R,3S,5R)-3-acetyloxy-5-(6-benzamido-8-bromopurin-9-yl)-4-(trifluoromethoxy)oxolan-2-yl]methyl acetate?
The InChIKey is BXGNLAQAAGTVBV-WKHCDUFRSA-N. The full InChI is InChI=1S/C23H22BrN5O7S2.C22H19BrF3N5O7/c1-11(30)33-9-14-16(34-12(2)31)17(36-23(37)38-3)21(35-14)29-19-15(27-22(29)24)18(25-10-26-19)28-20(32)13-7-5-4-6-8-13;1-10(32)35-8-13-15(36-11(2)33)16(38-22(24,25)26)20(37-13)31-18-14(29-21(31)23)17(27-9-28-18)30-19(34)12-6-4-3-5-7-12/h4-8,10,14,16-17,21H,9H2,1-3H3,(H,25,26,28,32);3-7,9,13,15-16,20H,8H2,1-2H3,(H,27,28,30,34)/t14-,16+,17?,21-;13-,15+,16?,20-/m11/s1.
What are the key properties of [(2R,3S,5R)-3-acetyloxy-5-(6-benzamido-8-bromopurin-9-yl)-4-methylsulfanylcarbothioyloxyoxolan-2-yl]methyl acetate;[(2R,3S,5R)-3-acetyloxy-5-(6-benzamido-8-bromopurin-9-yl)-4-(trifluoromethoxy)oxolan-2-yl]methyl acetate?
[(2R,3S,5R)-3-acetyloxy-5-(6-benzamido-8-bromopurin-9-yl)-4-methylsulfanylcarbothioyloxyoxolan-2-yl]methyl acetate;[(2R,3S,5R)-3-acetyloxy-5-(6-benzamido-8-bromopurin-9-yl)-4-(trifluoromethoxy)oxolan-2-yl]methyl acetate has a molecular weight of 1226.81 g/mol, XLogP of 6.40, 14 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-3-acetyloxy-5-(6-benzamido-8-bromopurin-9-yl)-4-methylsulfanylcarbothioyloxyoxolan-2-yl]methyl acetate;[(2R,3S,5R)-3-acetyloxy-5-(6-benzamido-8-bromopurin-9-yl)-4-(trifluoromethoxy)oxolan-2-yl]methyl acetate is sourced from PubChem (CID 157490939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).