[(2R,3S,5R)-3-[3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoyl]oxy-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methyl 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate

C42H48FN5O9 — CID 156861147

IUPAC[(2R,3S,5R)-3-[3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoyl]oxy-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methyl 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate
SMILESC#C[C@]1(COC(=O)CC(C)(C)c2c(C)cc(C)cc2OC(C)=O)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1OC(=O)CC(C)(C)c1c(C)cc(C)cc1OC(C)=O
InChIInChI=1S/C42H48FN5O9/c1-12-42(20-53-32(51)18-40(8,9)34-24(4)13-22(2)15-28(34)54-26(6)49)30(17-31(57-42)48-21-45-36-37(44)46-39(43)47-38(36)48)56-33(52)19-41(10,11)35-25(5)14-23(3)16-29(35)55-27(7)50/h1,13-16,21,30-31H,17-20H2,2-11H3,(H2,44,46,47)/t30-,31+,42+/m0/s1
InChIKeyKYWKEVSWRNNWSV-WZKQVSGRSA-N
MW785.87 g/mol
LogP6.11
Rot. Bonds12

About [(2R,3S,5R)-3-[3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoyl]oxy-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methyl 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate

[(2R,3S,5R)-3-[3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoyl]oxy-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methyl 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate (PubChem CID 156861147) has the molecular formula C42H48FN5O9 and a molecular weight of 785.87 g/mol. Its IUPAC name is [(2R,3S,5R)-3-[3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoyl]oxy-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methyl 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate.

Molecular Properties

Compound Name[(2R,3S,5R)-3-[3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoyl]oxy-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methyl 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate
PubChem CID156861147
Molecular FormulaC42H48FN5O9
Molecular Weight785.87 g/mol
Exact Mass785.34
IUPAC Name[(2R,3S,5R)-3-[3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoyl]oxy-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methyl 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate
SMILESC#C[C@]1(COC(=O)CC(C)(C)c2c(C)cc(C)cc2OC(C)=O)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1OC(=O)CC(C)(C)c1c(C)cc(C)cc1OC(C)=O
InChIInChI=1S/C42H48FN5O9/c1-12-42(20-53-32(51)18-40(8,9)34-24(4)13-22(2)15-28(34)54-26(6)49)30(17-31(57-42)48-21-45-36-37(44)46-39(43)47-38(36)48)56-33(52)19-41(10,11)35-25(5)14-23(3)16-29(35)55-27(7)50/h1,13-16,21,30-31H,17-20H2,2-11H3,(H2,44,46,47)/t30-,31+,42+/m0/s1
InChIKeyKYWKEVSWRNNWSV-WZKQVSGRSA-N
XLogP6.11
TPSA184.05 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500785.87
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-3-[3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoyl]oxy-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methyl 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate?
The IUPAC name of [(2R,3S,5R)-3-[3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoyl]oxy-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methyl 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate (CID 156861147) is [(2R,3S,5R)-3-[3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoyl]oxy-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methyl 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate.
What is the SMILES notation for [(2R,3S,5R)-3-[3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoyl]oxy-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methyl 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate?
The canonical SMILES for [(2R,3S,5R)-3-[3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoyl]oxy-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methyl 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate is C#C[C@]1(COC(=O)CC(C)(C)c2c(C)cc(C)cc2OC(C)=O)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1OC(=O)CC(C)(C)c1c(C)cc(C)cc1OC(C)=O.
What is the InChIKey of [(2R,3S,5R)-3-[3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoyl]oxy-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methyl 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate?
The InChIKey is KYWKEVSWRNNWSV-WZKQVSGRSA-N. The full InChI is InChI=1S/C42H48FN5O9/c1-12-42(20-53-32(51)18-40(8,9)34-24(4)13-22(2)15-28(34)54-26(6)49)30(17-31(57-42)48-21-45-36-37(44)46-39(43)47-38(36)48)56-33(52)19-41(10,11)35-25(5)14-23(3)16-29(35)55-27(7)50/h1,13-16,21,30-31H,17-20H2,2-11H3,(H2,44,46,47)/t30-,31+,42+/m0/s1.
What are the key properties of [(2R,3S,5R)-3-[3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoyl]oxy-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methyl 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate?
[(2R,3S,5R)-3-[3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoyl]oxy-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methyl 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate has a molecular weight of 785.87 g/mol, XLogP of 6.11, 12 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-3-[3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoyl]oxy-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methyl 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate is sourced from PubChem (CID 156861147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).