[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl 3-[2-(2,2-dimethylpropanoyloxy)-4,6-dimethylphenyl]-3-methylbutanoate

C30H36FN5O6 — CID 155685152

IUPAC[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl 3-[2-(2,2-dimethylpropanoyloxy)-4,6-dimethylphenyl]-3-methylbutanoate
SMILESC#C[C@]1(COC(=O)CC(C)(C)c2c(C)cc(C)cc2OC(=O)C(C)(C)C)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1O
InChIInChI=1S/C30H36FN5O6/c1-9-30(19(37)12-20(42-30)36-15-33-23-24(32)34-27(31)35-25(23)36)14-40-21(38)13-29(7,8)22-17(3)10-16(2)11-18(22)41-26(39)28(4,5)6/h1,10-11,15,19-20,37H,12-14H2,2-8H3,(H2,32,34,35)/t19-,20+,30+/m0/s1
InChIKeySOLJKACXYCXQJH-FHFCDEBKSA-N
MW581.65 g/mol
LogP3.68
Rot. Bonds7

About [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl 3-[2-(2,2-dimethylpropanoyloxy)-4,6-dimethylphenyl]-3-methylbutanoate

[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl 3-[2-(2,2-dimethylpropanoyloxy)-4,6-dimethylphenyl]-3-methylbutanoate (PubChem CID 155685152) has the molecular formula C30H36FN5O6 and a molecular weight of 581.65 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl 3-[2-(2,2-dimethylpropanoyloxy)-4,6-dimethylphenyl]-3-methylbutanoate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl 3-[2-(2,2-dimethylpropanoyloxy)-4,6-dimethylphenyl]-3-methylbutanoate
PubChem CID155685152
Molecular FormulaC30H36FN5O6
Molecular Weight581.65 g/mol
Exact Mass581.26
IUPAC Name[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl 3-[2-(2,2-dimethylpropanoyloxy)-4,6-dimethylphenyl]-3-methylbutanoate
SMILESC#C[C@]1(COC(=O)CC(C)(C)c2c(C)cc(C)cc2OC(=O)C(C)(C)C)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1O
InChIInChI=1S/C30H36FN5O6/c1-9-30(19(37)12-20(42-30)36-15-33-23-24(32)34-27(31)35-25(23)36)14-40-21(38)13-29(7,8)22-17(3)10-16(2)11-18(22)41-26(39)28(4,5)6/h1,10-11,15,19-20,37H,12-14H2,2-8H3,(H2,32,34,35)/t19-,20+,30+/m0/s1
InChIKeySOLJKACXYCXQJH-FHFCDEBKSA-N
XLogP3.68
TPSA151.68 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.65
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl 3-[2-(2,2-dimethylpropanoyloxy)-4,6-dimethylphenyl]-3-methylbutanoate?
The IUPAC name of [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl 3-[2-(2,2-dimethylpropanoyloxy)-4,6-dimethylphenyl]-3-methylbutanoate (CID 155685152) is [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl 3-[2-(2,2-dimethylpropanoyloxy)-4,6-dimethylphenyl]-3-methylbutanoate.
What is the SMILES notation for [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl 3-[2-(2,2-dimethylpropanoyloxy)-4,6-dimethylphenyl]-3-methylbutanoate?
The canonical SMILES for [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl 3-[2-(2,2-dimethylpropanoyloxy)-4,6-dimethylphenyl]-3-methylbutanoate is C#C[C@]1(COC(=O)CC(C)(C)c2c(C)cc(C)cc2OC(=O)C(C)(C)C)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1O.
What is the InChIKey of [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl 3-[2-(2,2-dimethylpropanoyloxy)-4,6-dimethylphenyl]-3-methylbutanoate?
The InChIKey is SOLJKACXYCXQJH-FHFCDEBKSA-N. The full InChI is InChI=1S/C30H36FN5O6/c1-9-30(19(37)12-20(42-30)36-15-33-23-24(32)34-27(31)35-25(23)36)14-40-21(38)13-29(7,8)22-17(3)10-16(2)11-18(22)41-26(39)28(4,5)6/h1,10-11,15,19-20,37H,12-14H2,2-8H3,(H2,32,34,35)/t19-,20+,30+/m0/s1.
What are the key properties of [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl 3-[2-(2,2-dimethylpropanoyloxy)-4,6-dimethylphenyl]-3-methylbutanoate?
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl 3-[2-(2,2-dimethylpropanoyloxy)-4,6-dimethylphenyl]-3-methylbutanoate has a molecular weight of 581.65 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl 3-[2-(2,2-dimethylpropanoyloxy)-4,6-dimethylphenyl]-3-methylbutanoate is sourced from PubChem (CID 155685152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).