2-benzyl-2-[[(1R,3R,4S,5R)-3-(2-chloro-6-pentylsulfanylpurin-9-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-3-ethoxy-3-oxopropanoic acid

C27H30ClFN4O7S — CID 148630069

IUPAC2-benzyl-2-[[(1R,3R,4S,5R)-3-(2-chloro-6-pentylsulfanylpurin-9-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-3-ethoxy-3-oxopropanoic acid
SMILESCCCCCSc1nc(Cl)nc2c1ncn2[C@@H]1O[C@@H]2C(OC(Cc3ccccc3)(C(=O)O)C(=O)OCC)[C@]2(O)[C@@H]1F
InChIInChI=1S/C27H30ClFN4O7S/c1-3-5-9-12-41-21-16-20(31-25(28)32-21)33(14-30-16)22-17(29)27(37)18(39-22)19(27)40-26(23(34)35,24(36)38-4-2)13-15-10-7-6-8-11-15/h6-8,10-11,14,17-19,22,37H,3-5,9,12-13H2,1-2H3,(H,34,35)/t17-,18-,19?,22-,26?,27+/m1/s1
InChIKeyNHYYQHJNCWUAGK-KRXPWZMPSA-N
MW609.08 g/mol
LogP3.76
Rot. Bonds13

About 2-benzyl-2-[[(1R,3R,4S,5R)-3-(2-chloro-6-pentylsulfanylpurin-9-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-3-ethoxy-3-oxopropanoic acid

2-benzyl-2-[[(1R,3R,4S,5R)-3-(2-chloro-6-pentylsulfanylpurin-9-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-3-ethoxy-3-oxopropanoic acid (PubChem CID 148630069) has the molecular formula C27H30ClFN4O7S and a molecular weight of 609.08 g/mol. Its IUPAC name is 2-benzyl-2-[[(1R,3R,4S,5R)-3-(2-chloro-6-pentylsulfanylpurin-9-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-3-ethoxy-3-oxopropanoic acid.

Molecular Properties

Compound Name2-benzyl-2-[[(1R,3R,4S,5R)-3-(2-chloro-6-pentylsulfanylpurin-9-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-3-ethoxy-3-oxopropanoic acid
PubChem CID148630069
Molecular FormulaC27H30ClFN4O7S
Molecular Weight609.08 g/mol
Exact Mass608.15
IUPAC Name2-benzyl-2-[[(1R,3R,4S,5R)-3-(2-chloro-6-pentylsulfanylpurin-9-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-3-ethoxy-3-oxopropanoic acid
SMILESCCCCCSc1nc(Cl)nc2c1ncn2[C@@H]1O[C@@H]2C(OC(Cc3ccccc3)(C(=O)O)C(=O)OCC)[C@]2(O)[C@@H]1F
InChIInChI=1S/C27H30ClFN4O7S/c1-3-5-9-12-41-21-16-20(31-25(28)32-21)33(14-30-16)22-17(29)27(37)18(39-22)19(27)40-26(23(34)35,24(36)38-4-2)13-15-10-7-6-8-11-15/h6-8,10-11,14,17-19,22,37H,3-5,9,12-13H2,1-2H3,(H,34,35)/t17-,18-,19?,22-,26?,27+/m1/s1
InChIKeyNHYYQHJNCWUAGK-KRXPWZMPSA-N
XLogP3.76
TPSA145.89 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.08
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-benzyl-2-[[(1R,3R,4S,5R)-3-(2-chloro-6-pentylsulfanylpurin-9-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-3-ethoxy-3-oxopropanoic acid with MolForge

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Related Compounds

diethyl 2-benzyl-2-[[(1R,3R,4S,5R)-3-(2-chloro-6-cyclopentylsulfanylpurin-9-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]propanedioate
CID 146406482
2-[[(1R,3R,4S,5R)-3-(6-amino-2-chloropurin-9-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-[[4-(carboxymethyl)phenyl]methyl]propanedioic acid
CID 134344365
2-[[(1R,3R,4S,5R)-3-(6-amino-2-chloropurin-9-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-[(4-carbamoylphenyl)methyl]propanedioic acid
CID 135197289
2-[[(1R,3R,4S,5R)-3-(6-amino-2-chloropurin-9-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-[(4-carboxy-3-fluorophenyl)methyl]propanedioic acid
CID 134344397
2-[[(1R,3R,4S,5R,6S)-3-(6-amino-2-chloropurin-9-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-[[4-[(E)-2-carboxyethenyl]phenyl]methyl]propanedioic acid
CID 134335992
diethyl 2-benzyl-2-[4-(2-chloro-6-pentylsulfanylpurin-9-yl)-4-fluoro-2-methoxybutoxy]propanedioate
CID 135182326
2-[4-[2-[[(1R,3R,4S,5R)-3-(6-amino-2-chloropurin-9-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-carboxy-2-(1,3-thiazol-4-yl)ethyl]phenyl]benzoic acid
CID 167197901
diethyl 2-[[(1R,3R,4S,5R)-3-(6-amino-2-chloropurin-9-yl)-4-fluoro-5-(2-methylpropanoyloxy)-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-[[4-(trifluoromethoxy)phenyl]methyl]propanedioate
CID 134344447
2-benzyl-2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(pyridin-4-ylmethylamino)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-ethoxy-3-oxopropanoic acid
CID 146276582
diethyl 2-benzyl-2-[[(2S,3R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-chloro-6-methylpurin-9-yl)-3-methyloxolan-2-yl]methoxy]propanedioate
CID 174031862
2-[[(1R,3R,4R,5R)-3-(6-amino-2-chloropurin-9-yl)-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-(2,2-dihydroxyethyl)propanedioic acid
CID 167283806
[(1S)-1-[[(1R,3R,4S,5S)-3-[2-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-ethoxy-2-oxoethyl]phosphonic acid
CID 154989218

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-2-[[(1R,3R,4S,5R)-3-(2-chloro-6-pentylsulfanylpurin-9-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-3-ethoxy-3-oxopropanoic acid?
The IUPAC name of 2-benzyl-2-[[(1R,3R,4S,5R)-3-(2-chloro-6-pentylsulfanylpurin-9-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-3-ethoxy-3-oxopropanoic acid (CID 148630069) is 2-benzyl-2-[[(1R,3R,4S,5R)-3-(2-chloro-6-pentylsulfanylpurin-9-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-3-ethoxy-3-oxopropanoic acid.
What is the SMILES notation for 2-benzyl-2-[[(1R,3R,4S,5R)-3-(2-chloro-6-pentylsulfanylpurin-9-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-3-ethoxy-3-oxopropanoic acid?
The canonical SMILES for 2-benzyl-2-[[(1R,3R,4S,5R)-3-(2-chloro-6-pentylsulfanylpurin-9-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-3-ethoxy-3-oxopropanoic acid is CCCCCSc1nc(Cl)nc2c1ncn2[C@@H]1O[C@@H]2C(OC(Cc3ccccc3)(C(=O)O)C(=O)OCC)[C@]2(O)[C@@H]1F.
What is the InChIKey of 2-benzyl-2-[[(1R,3R,4S,5R)-3-(2-chloro-6-pentylsulfanylpurin-9-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-3-ethoxy-3-oxopropanoic acid?
The InChIKey is NHYYQHJNCWUAGK-KRXPWZMPSA-N. The full InChI is InChI=1S/C27H30ClFN4O7S/c1-3-5-9-12-41-21-16-20(31-25(28)32-21)33(14-30-16)22-17(29)27(37)18(39-22)19(27)40-26(23(34)35,24(36)38-4-2)13-15-10-7-6-8-11-15/h6-8,10-11,14,17-19,22,37H,3-5,9,12-13H2,1-2H3,(H,34,35)/t17-,18-,19?,22-,26?,27+/m1/s1.
What are the key properties of 2-benzyl-2-[[(1R,3R,4S,5R)-3-(2-chloro-6-pentylsulfanylpurin-9-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-3-ethoxy-3-oxopropanoic acid?
2-benzyl-2-[[(1R,3R,4S,5R)-3-(2-chloro-6-pentylsulfanylpurin-9-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-3-ethoxy-3-oxopropanoic acid has a molecular weight of 609.08 g/mol, XLogP of 3.76, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-2-[[(1R,3R,4S,5R)-3-(2-chloro-6-pentylsulfanylpurin-9-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-3-ethoxy-3-oxopropanoic acid is sourced from PubChem (CID 148630069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).